CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187811_s0 (102211)

Formula C₄₇H₇₄O₂₀

MW 959.09

InChIKey RPEKPENNMFTVPA-JQHHPNOINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 67

Number_Rings 8

Number_Bonds 148

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 20

HB_Donor 12

HB_Acceptor 14

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 1.28

logP -0.6208

PSA 332.28

MR 230.769

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -882.20419

PM7_Total_Energy_ev -12677.96156

PM7_Electronic_Energy_ev -188311.74822

PM7_Dipole_Debye 4.91697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -0.138

PM7_COSMO_Area_square_ang 708.26

PM7_COSMO_Volue_cubic_ang 1122.85

PM7_Electron_Affinity_ev 0.138

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 2.4248338166101324

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{R},10~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-10-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(C(C(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)OC8C(C(C(CO8)O)O)O)O)(C)C

Canonical_SMILES OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)(C)C)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)/f/h58,60H

InChI_3D 1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)/t20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,39-,40-,41+,43+,44+,45-,46-,47-/m1/s1

AuxInfo 1/1/N:44,45,41,42,46,40,43,1,5,6,7,10,9,11,8,12,13,47,2,14,20,18,17,19,23,24,21,22,25,26,27,15,16,28,30,29,3,4,31,32,33,38,35,36,39,34,37,64,55,58,59,56,57,60,61,62,63,48,53,49,54,50,65,51,52,66,67/E:(1,2)(58,59)(60,61)/F:44,45,41,42,46,40,43,1,5,6,7,10,9,11,8,12,13,47,2,14,20,18,17,19,23,24,21,22,25,26,27,15,16,28,30,29,3,4,31,32,33,38,35,36,39,34,37,64,55,58,59,56,57,60,61,62,63,53,48,54,49,50,65,51,52,66,67/E:(1,2)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;s2s12;s3;s4;s5;s6;s7;s13;s15;s16;s20;s21;s22;s23;s24;s25;;s29;s26;s27;s28;s2s8;s11s14s29;s10s17s18;s9s17s34;s12s30;s18s19;s34;s35;s36;s37;s38;s38;s39;s39;d3;d4;s13s31;s15s32;s16s33;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s30;s47;s19s33;s28s32;s29s31;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:3.5853,7.1005,0;2.7012,6.593,0;8.416,12.5495,0;3.1341,16.9415,0;3.5871,8.1122,0;.9523,9.6606,0;3.6231,11.1608,0;.9475,6.6095,0;.9411,8.6369,0;3.6119,10.1417,0;.9392,5.5957,0;3.5603,5.0829,0;-.8675,1.5027,0;2.6951,5.5845,0;8.0508,11.6186,0;3.6998,15.2855,0;2.7144,8.6206,0;1.8427,10.1619,0;2.7432,11.6859,0;-.8675,.4975,0;8.0298,10.6136,0;4.5792,15.7724,0;;7.1521,10.1343,0;5.4346,15.2544,0;.8675,.4975,0;6.2952,10.6498,0;5.4196,14.2545,0;1.8182,4.0831,0;2.6866,3.5771,0;.8675,1.5027,0;6.3162,11.6548,0;4.5402,13.7676,0;1.8279,7.1082,0;1.822,5.0862,0;2.7235,9.6392,0;1.8313,8.1191,0;3.5606,4.0815,0;1.851,11.1863,0;3.3351,6.219,0;2.6858,4.5824,0;1.8522,9.1483,0;.3129,7.2491,0;5.2839,4.3856,0;4.1591,2.4371,0;.8646,11.0223,0;1.2714,12.8375,0;7.7925,13.3312,0;2.1529,17.1347,0;0,2.0104,0;7.1941,12.1443,0;3.6758,14.2806,0;9.4049,12.6986,0;3.792,17.6946,0;-1.4629,-1.1481,0;8.5906,8.9559,0;5.7304,17.0904,0;1.1236,-1.3417,0;6.0007,8.8164,0;6.4163,15.0641,0;1.8525,.6702,0;5.9354,9.7168,0;3.3283,2.8102,0;.9401,13.7811,0;3.8867,13.0106,0;5.9901,12.6002,0;1.2132,2.441,0;4.0178,6.8496,0;3.7596,8.5815,0;4.0793,8.0242,0;.459,9.5792,0;.7864,10.1323,0;3.8004,11.6284,0;4.1144,11.068,0;.4544,6.5267,0;.7803,7.0807,0;.7674,8.168,0;.4494,8.7278,0;4.1051,10.2234,0;3.7784,9.6702,0;.767,5.1264,0;.4473,5.6852,0;3.7318,5.5525,0;4.0527,4.9959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.2635,5.8368,0;8.5411,11.5205,0;3.2056,15.2094,0;2.7116,8.1206,0;2.2782,10.4075,0;2.427,12.0733,0;-1.36,.5838,0;8.524,10.6896,0;4.2651,16.1614,0;-.321,-.3833,0;7.465,9.7443,0;5.6145,15.721,0;1.0376,.0273,0;5.8046,10.7464,0;5.9133,14.3335,0;1.3261,4.1719,0;2.3641,3.195,0;1.3597,1.4149,0;5.8222,11.5773,0;4.8554,13.3795,0;3.081,5.7883,0;3.5892,6.6496,0;3.7657,5.9649,0;2.9377,5.0143,0;2.4339,4.1505,0;3.1177,4.3305,0;2.0977,8.7127,0;1.6068,9.5839,0;1.4166,8.9028,0;.5615,6.8153,0;.0643,7.683,0;-.1209,7.0005,0;5.1971,4.878,0;5.3708,3.8932,0;5.7763,4.4725,0;4.6289,2.6081,0;3.6892,2.2661,0;4.3301,1.9672,0;.9466,10.5291,0;.7826,11.5155,0;.3713,10.9403,0;.7996,12.6719,0;1.7431,13.0031,0;9.5875,13.1641,0;3.6303,18.1678,0;-1.9551,-1.2359,0;9.0809,8.8578,0;5.5688,17.5635,0;.9521,-1.8113,0;6.1623,8.3432,0;6.7442,15.4416,0;2.1735,.2869,0;5.4414,9.6393,0;3.1566,2.3406,0;.4487,13.8735,0;

Duplicates ChEBI187811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.sdf

Formula	C₄₇H₇₄O₂₀
MW	959.09
InChIKey	RPEKPENNMFTVPA-JQHHPNOINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	67
Number_Rings	8
Number_Bonds	148
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	20
HB_Donor	12
HB_Acceptor	14
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	1.28
logP	-0.6208
PSA	332.28
MR	230.769
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-882.20419
PM7_Total_Energy_ev	-12677.96156
PM7_Electronic_Energy_ev	-188311.74822
PM7_Dipole_Debye	4.91697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-0.138
PM7_COSMO_Area_square_ang	708.26
PM7_COSMO_Volue_cubic_ang	1122.85
PM7_Electron_Affinity_ev	0.138
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	2.4248338166101324
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{R},10~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-10-hydroxy-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-9-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(C(C(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)C)C)C)OC8C(C(C(CO8)O)O)O)O)(C)C
Canonical_SMILES	OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC([C@@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)(C)C)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)/f/h58,60H
InChI_3D	1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)/t20-,21+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36+,39-,40-,41+,43+,44+,45-,46-,47-/m1/s1
AuxInfo	1/1/N:44,45,41,42,46,40,43,1,5,6,7,10,9,11,8,12,13,47,2,14,20,18,17,19,23,24,21,22,25,26,27,15,16,28,30,29,3,4,31,32,33,38,35,36,39,34,37,64,55,58,59,56,57,60,61,62,63,48,53,49,54,50,65,51,52,66,67/E:(1,2)(58,59)(60,61)/F:44,45,41,42,46,40,43,1,5,6,7,10,9,11,8,12,13,47,2,14,20,18,17,19,23,24,21,22,25,26,27,15,16,28,30,29,3,4,31,32,33,38,35,36,39,34,37,64,55,58,59,56,57,60,61,62,63,53,48,54,49,50,65,51,52,66,67/E:(1,2)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;s2s12;s3;s4;s5;s6;s7;s13;s15;s16;s20;s21;s22;s23;s24;s25;;s29;s26;s27;s28;s2s8;s11s14s29;s10s17s18;s9s17s34;s12s30;s18s19;s34;s35;s36;s37;s38;s38;s39;s39;d3;d4;s13s31;s15s32;s16s33;s3;s4;s20;s21;s22;s23;s24;s25;s26;s27;s30;s47;s19s33;s28s32;s29s31;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:3.5853,7.1005,0;2.7012,6.593,0;8.416,12.5495,0;3.1341,16.9415,0;3.5871,8.1122,0;.9523,9.6606,0;3.6231,11.1608,0;.9475,6.6095,0;.9411,8.6369,0;3.6119,10.1417,0;.9392,5.5957,0;3.5603,5.0829,0;-.8675,1.5027,0;2.6951,5.5845,0;8.0508,11.6186,0;3.6998,15.2855,0;2.7144,8.6206,0;1.8427,10.1619,0;2.7432,11.6859,0;-.8675,.4975,0;8.0298,10.6136,0;4.5792,15.7724,0;;7.1521,10.1343,0;5.4346,15.2544,0;.8675,.4975,0;6.2952,10.6498,0;5.4196,14.2545,0;1.8182,4.0831,0;2.6866,3.5771,0;.8675,1.5027,0;6.3162,11.6548,0;4.5402,13.7676,0;1.8279,7.1082,0;1.822,5.0862,0;2.7235,9.6392,0;1.8313,8.1191,0;3.5606,4.0815,0;1.851,11.1863,0;3.3351,6.219,0;2.6858,4.5824,0;1.8522,9.1483,0;.3129,7.2491,0;5.2839,4.3856,0;4.1591,2.4371,0;.8646,11.0223,0;1.2714,12.8375,0;7.7925,13.3312,0;2.1529,17.1347,0;0,2.0104,0;7.1941,12.1443,0;3.6758,14.2806,0;9.4049,12.6986,0;3.792,17.6946,0;-1.4629,-1.1481,0;8.5906,8.9559,0;5.7304,17.0904,0;1.1236,-1.3417,0;6.0007,8.8164,0;6.4163,15.0641,0;1.8525,.6702,0;5.9354,9.7168,0;3.3283,2.8102,0;.9401,13.7811,0;3.8867,13.0106,0;5.9901,12.6002,0;1.2132,2.441,0;4.0178,6.8496,0;3.7596,8.5815,0;4.0793,8.0242,0;.459,9.5792,0;.7864,10.1323,0;3.8004,11.6284,0;4.1144,11.068,0;.4544,6.5267,0;.7803,7.0807,0;.7674,8.168,0;.4494,8.7278,0;4.1051,10.2234,0;3.7784,9.6702,0;.767,5.1264,0;.4473,5.6852,0;3.7318,5.5525,0;4.0527,4.9959,0;-1.3597,1.4149,0;-1.0404,1.9719,0;2.2635,5.8368,0;8.5411,11.5205,0;3.2056,15.2094,0;2.7116,8.1206,0;2.2782,10.4075,0;2.427,12.0733,0;-1.36,.5838,0;8.524,10.6896,0;4.2651,16.1614,0;-.321,-.3833,0;7.465,9.7443,0;5.6145,15.721,0;1.0376,.0273,0;5.8046,10.7464,0;5.9133,14.3335,0;1.3261,4.1719,0;2.3641,3.195,0;1.3597,1.4149,0;5.8222,11.5773,0;4.8554,13.3795,0;3.081,5.7883,0;3.5892,6.6496,0;3.7657,5.9649,0;2.9377,5.0143,0;2.4339,4.1505,0;3.1177,4.3305,0;2.0977,8.7127,0;1.6068,9.5839,0;1.4166,8.9028,0;.5615,6.8153,0;.0643,7.683,0;-.1209,7.0005,0;5.1971,4.878,0;5.3708,3.8932,0;5.7763,4.4725,0;4.6289,2.6081,0;3.6892,2.2661,0;4.3301,1.9672,0;.9466,10.5291,0;.7826,11.5155,0;.3713,10.9403,0;.7996,12.6719,0;1.7431,13.0031,0;9.5875,13.1641,0;3.6303,18.1678,0;-1.9551,-1.2359,0;9.0809,8.8578,0;5.5688,17.5635,0;.9521,-1.8113,0;6.1623,8.3432,0;6.7442,15.4416,0;2.1735,.2869,0;5.4414,9.6393,0;3.1566,2.3406,0;.4487,13.8735,0;
Duplicates	ChEBI187811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187811_s0.sdf