CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7736 (3456)

Formula C₄₈H₇₆O₁₈

MW 941.12

InChIKey FWGUQBCYEUGRPQ-VOTGCYKTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 149

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 2.97

logP 1.2604

PSA 291.82

MR 232.842

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -814.31402

PM7_Total_Energy_ev -12238.27428

PM7_Electronic_Energy_ev -165114.91853

PM7_Dipole_Debye 4.61602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 805.26

PM7_COSMO_Volue_cubic_ang 1124.49

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.302604385370809

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

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/f/h58H

InChI_3D 1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1

AuxInfo 1/1/N:40,44,45,46,47,42,41,43,1,5,6,7,12,11,13,8,10,9,14,48,29,2,15,30,18,17,19,24,25,22,23,21,28,27,26,20,16,3,33,32,31,4,38,39,36,34,37,35,63,58,59,56,57,55,62,61,60,49,54,50,52,53,65,66,51,64/E:(2,3)(4,5)(58,59)/F:40,44,45,46,47,42,41,43,1,5,6,7,12,11,13,8,10,9,14,48,29,2,15,30,18,17,19,24,25,22,23,21,28,27,26,20,16,3,33,32,31,4,38,39,36,34,37,35,63,58,59,56,57,55,62,61,60,54,49,50,52,53,65,66,51,64/E:(2,3)(4,5)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;s20;;;s22;s23;s21;s23;s22;s24;s25;s26;s27;s28;s2s8;s4s9s10s15;s12s17s18;s11s17s34;s13s14;s18s19;s29;s34;s36;s37;s38;s38;s39;s39;s30;d3;d4;s16s31;s29s33;s30s32;s3;s21;s22;s23;s24;s25;s26;s27;s28;s48;s4s32;s19s31;s20s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s47;s48;s48;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;-1.8527,-3.0914,0;4.0058,14.0142,0;-.8687,-3.2698,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;-2.1956,-2.1519,0;-.221,-2.5011,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;-1.5479,-1.3832,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.8985,-3.8461,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;-.5574,-1.5539,0;2.2649,13.0087,0;-2.9305,.2551,0;.642,-.7667,0;-3.5764,-3.3935,0;5.7295,13.7123,0;-1.4737,-4.9119,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;-2.8376,-1.3852,0;1.3347,16.5997,0;2.4988,11.7428,0;1.2132,2.441,0;-1.2077,-.4429,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;-1.8542,-3.5914,0;4.1772,14.4839,0;-.4364,-3.5211,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;-2.6286,-2.4019,0;.2134,-2.2537,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-1.9809,-1.1332,0;.5142,-4.166,0;1.2828,-3.5263,0;1.2184,-4.2304,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;2.1452,15.8296,0;1.2049,15.4892,0;-3.4227,.1673,0;.4706,-1.2363,0;-3.7479,-3.8631,0;6.0505,14.0957,0;-1.1538,-5.2962,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;-3.3301,-1.4715,0;1.6568,16.9821,0;

Duplicates ChEBI7736

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.sdf

Formula	C₄₈H₇₆O₁₈
MW	941.12
InChIKey	FWGUQBCYEUGRPQ-VOTGCYKTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	149
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	2.97
logP	1.2604
PSA	291.82
MR	232.842
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-814.31402
PM7_Total_Energy_ev	-12238.27428
PM7_Electronic_Energy_ev	-165114.91853
PM7_Dipole_Debye	4.61602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	805.26
PM7_COSMO_Volue_cubic_ang	1124.49
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.302604385370809
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-8~{a}-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/f/h58H
InChI_3D	1S/C48H76O18/c1-21-28(50)30(52)33(55)39(61-21)64-36-32(54)35(57)41(65-37(36)38(58)59)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-34(56)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1
AuxInfo	1/1/N:40,44,45,46,47,42,41,43,1,5,6,7,12,11,13,8,10,9,14,48,29,2,15,30,18,17,19,24,25,22,23,21,28,27,26,20,16,3,33,32,31,4,38,39,36,34,37,35,63,58,59,56,57,55,62,61,60,49,54,50,52,53,65,66,51,64/E:(2,3)(4,5)(58,59)/F:40,44,45,46,47,42,41,43,1,5,6,7,12,11,13,8,10,9,14,48,29,2,15,30,18,17,19,24,25,22,23,21,28,27,26,20,16,3,33,32,31,4,38,39,36,34,37,35,63,58,59,56,57,55,62,61,60,54,49,50,52,53,65,66,51,64/E:(2,3)(4,5)/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s8;;s6;s7;s10;;s2s14;s3;s5;s6;s7;s16;s20;;;s22;s23;s21;s23;s22;s24;s25;s26;s27;s28;s2s8;s4s9s10s15;s12s17s18;s11s17s34;s13s14;s18s19;s29;s34;s36;s37;s38;s38;s39;s39;s30;d3;d4;s16s31;s29s33;s30s32;s3;s21;s22;s23;s24;s25;s26;s27;s28;s48;s4s32;s19s31;s20s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;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;s47;s48;s48;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:-.5578,8.0495,0;.0926,8.8223,0;-2.5903,1.1954,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;.8254,4.2636,0;1.7567,9.4351,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;.4882,5.2064,0;-.9675,11.6986,0;-1.265,9.952,0;-.2592,9.7783,0;-.8675,1.5027,0;.7882,6.9177,0;2.1237,5.7953,0;1.8182,4.0831,0;-.8675,.4975,0;;-1.8527,-3.0914,0;4.0058,14.0142,0;-.8687,-3.2698,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;-2.1956,-2.1519,0;-.221,-2.5011,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;-1.5479,-1.3832,0;1.0929,8.6477,0;.3939,10.5672,0;1.1338,5.9702,0;1.4368,7.6971,0;-1.619,10.9077,0;2.4653,4.8522,0;.8985,-3.8461,0;.4501,7.8817,0;1.4739,5.0298,0;1.7821,6.7586,0;-2.7545,12.2393,0;-3.1286,10.0224,0;3.5882,3.51,0;3.9822,5.7249,0;1.6751,15.6594,0;-3.2346,1.9602,0;1.1674,12.8507,0;0,2.0104,0;-.5574,-1.5539,0;2.2649,13.0087,0;-2.9305,.2551,0;.642,-.7667,0;-3.5764,-3.3935,0;5.7295,13.7123,0;-1.4737,-4.9119,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;-2.8376,-1.3852,0;1.3347,16.5997,0;2.4988,11.7428,0;1.2132,2.441,0;-1.2077,-.4429,0;-1.05,8.1376,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;.3325,4.1794,0;.8227,3.7636,0;2.0782,9.0522,0;2.1889,9.6864,0;1.8931,10.4848,0;1.3984,10.8952,0;.5329,11.6179,0;.0378,12.0289,0;2.9259,7.6124,0;2.4324,8.0242,0;.1684,5.5908,0;.0539,4.9586,0;-.8003,12.1699,0;-1.4027,11.9449,0;-1.757,9.8627,0;-1.2629,9.452,0;.2336,9.6939,0;-1.0404,1.9719,0;.4664,6.535,0;1.802,5.4126,0;2.2506,3.832,0;-1.36,.5838,0;-.321,-.3833,0;-1.8542,-3.5914,0;4.1772,14.4839,0;-.4364,-3.5211,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;-2.6286,-2.4019,0;.2134,-2.2537,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;-1.9809,-1.1332,0;.5142,-4.166,0;1.2828,-3.5263,0;1.2184,-4.2304,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;-3.3815,10.4537,0;-2.8756,9.5911,0;-3.5599,9.7695,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;4.2315,5.2915,0;4.4156,5.9742,0;3.7328,6.1582,0;2.1452,15.8296,0;1.2049,15.4892,0;-3.4227,.1673,0;.4706,-1.2363,0;-3.7479,-3.8631,0;6.0505,14.0957,0;-1.1538,-5.2962,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;-3.3301,-1.4715,0;1.6568,16.9821,0;
Duplicates	ChEBI7736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7736.sdf