CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181990_s0 (97306)

Formula C₄₁H₆₄O₁₅

MW 796.95

InChIKey XMIDHJQDTWKJIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.6

logP 0.0776

PSA 253.13

MR 197.565

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.90806

PM7_Total_Energy_ev -10328.96852

PM7_Electronic_Energy_ev -130976.07116

PM7_Dipole_Debye 5.94908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 685.79

PM7_COSMO_Volue_cubic_ang 963.44

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 1.9747313163481954

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{R})-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6~{a},6~{b},9,12~{a}-pentamethyl-10-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C=O)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)C[C@@H]([C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3C[C@](CC2)(C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C41H64O15/c1-36(18-43)10-12-41(35(52)56-34-31(51)29(49)28(48)24(16-42)54-34)13-11-39(4)20(21(41)14-36)6-7-26-37(2)15-22(45)32(55-33-30(50)27(47)23(46)17-53-33)38(3,19-44)25(37)8-9-40(26,39)5/h6,18,21-34,42,44-51H,7-17,19H2,1-5H3

InChI_3D 1S/C41H64O15/c1-36(18-43)10-12-41(35(52)56-34-31(51)29(49)28(48)24(16-42)54-34)13-11-39(4)20(21(41)14-36)6-7-26-37(2)15-22(45)32(55-33-30(50)27(47)23(46)17-53-33)38(3,19-44)25(37)8-9-40(26,39)5/h6,18,21-34,42,44-51H,7-17,19H2,1-5H3/t21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,36-,37+,38+,39-,40-,41-/m1/s1

AuxInfo 1/0/N:36,38,39,35,37,1,5,6,11,8,7,10,9,12,13,40,14,3,41,2,15,18,19,26,17,16,20,22,21,23,24,25,27,28,4,30,33,34,29,32,31,53,42,54,46,47,48,50,49,51,52,43,44,45,56,55/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s7;s8;s6;;;;s2s12;s5;s6;s13;s14;s19;;s21;s20;s21;s18;s22;s23;s24;s2s7;s3s8s12;s4s9s10s15;s11s16s29;s13s16s17;s17s25;s29;s30;s32;s33;s34;s26;s34;d3;d4;s14s27;s26s28;s18;s19;s20;s21;s22;s23;s24;s40;s41;s4s28;s25s27;s1;s3;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.5578,8.0495,0;.0926,8.8223,0;-3.1286,10.0224,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;-.9675,11.6986,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;-1.265,9.952,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;1.8182,4.0831,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;-1.619,10.9077,0;.3939,10.5672,0;1.4368,7.6971,0;1.1338,5.9702,0;2.4653,4.8522,0;.4501,7.8817,0;-2.7545,12.2393,0;1.7821,6.7586,0;1.4739,5.0298,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.1218,9.0225,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-3.5633,10.2695,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;-.8003,12.1699,0;-1.4027,11.9449,0;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;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;2.2506,3.832,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;

Duplicates ChEBI181990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.sdf

Formula	C₄₁H₆₄O₁₅
MW	796.95
InChIKey	XMIDHJQDTWKJIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.6
logP	0.0776
PSA	253.13
MR	197.565
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.90806
PM7_Total_Energy_ev	-10328.96852
PM7_Electronic_Energy_ev	-130976.07116
PM7_Dipole_Debye	5.94908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	685.79
PM7_COSMO_Volue_cubic_ang	963.44
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	1.9747313163481954
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{R},9~{R},10~{R},11~{S},12~{a}~{R},14~{b}~{R})-2-formyl-11-hydroxy-9-(hydroxymethyl)-2,6~{a},6~{b},9,12~{a}-pentamethyl-10-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C=O)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)C[C@@H]([C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@H]3C[C@](CC2)(C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C41H64O15/c1-36(18-43)10-12-41(35(52)56-34-31(51)29(49)28(48)24(16-42)54-34)13-11-39(4)20(21(41)14-36)6-7-26-37(2)15-22(45)32(55-33-30(50)27(47)23(46)17-53-33)38(3,19-44)25(37)8-9-40(26,39)5/h6,18,21-34,42,44-51H,7-17,19H2,1-5H3
InChI_3D	1S/C41H64O15/c1-36(18-43)10-12-41(35(52)56-34-31(51)29(49)28(48)24(16-42)54-34)13-11-39(4)20(21(41)14-36)6-7-26-37(2)15-22(45)32(55-33-30(50)27(47)23(46)17-53-33)38(3,19-44)25(37)8-9-40(26,39)5/h6,18,21-34,42,44-51H,7-17,19H2,1-5H3/t21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,36-,37+,38+,39-,40-,41-/m1/s1
AuxInfo	1/0/N:36,38,39,35,37,1,5,6,11,8,7,10,9,12,13,40,14,3,41,2,15,18,19,26,17,16,20,22,21,23,24,25,27,28,4,30,33,34,29,32,31,53,42,54,46,47,48,50,49,51,52,43,44,45,56,55/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s7;s8;s6;;;;s2s12;s5;s6;s13;s14;s19;;s21;s20;s21;s18;s22;s23;s24;s2s7;s3s8s12;s4s9s10s15;s11s16s29;s13s16s17;s17s25;s29;s30;s32;s33;s34;s26;s34;d3;d4;s14s27;s26s28;s18;s19;s20;s21;s22;s23;s24;s40;s41;s4s28;s25s27;s1;s3;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;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:-.5578,8.0495,0;.0926,8.8223,0;-3.1286,10.0224,0;1.5133,11.9124,0;-.2153,7.0976,0;2.7832,6.5725,0;1.7567,9.4351,0;-.9675,11.6986,0;1.4011,10.3952,0;.0409,11.5289,0;2.4338,7.5242,0;-1.265,9.952,0;.4882,5.2064,0;-.8675,1.5027,0;-.2592,9.7783,0;.7882,6.9177,0;2.1237,5.7953,0;.8254,4.2636,0;-.8675,.4975,0;;4.0058,14.0142,0;3.1411,14.5166,0;.8675,.4975,0;4.0089,13.0142,0;1.8182,4.0831,0;2.2707,14.0139,0;.8675,1.5027,0;3.1384,12.5115,0;1.0929,8.6477,0;-1.619,10.9077,0;.3939,10.5672,0;1.4368,7.6971,0;1.1338,5.9702,0;2.4653,4.8522,0;.4501,7.8817,0;-2.7545,12.2393,0;1.7821,6.7586,0;1.4739,5.0298,0;3.5882,3.51,0;1.6751,15.6594,0;3.9822,5.7249,0;-3.1218,9.0225,0;1.1674,12.8507,0;0,2.0104,0;2.2649,13.0087,0;-.1604,4.0953,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;5.7295,13.7123,0;4.2683,15.8552,0;2.5912,.7997,0;4.6093,11.3704,0;1.3347,16.5997,0;4.8489,6.2235,0;2.4988,11.7428,0;1.2132,2.441,0;-1.05,8.1376,0;-3.5633,10.2695,0;-.7079,7.0125,0;-.2168,6.5977,0;3.1035,6.1886,0;3.2162,6.8225,0;2.0782,9.0522,0;2.1889,9.6864,0;-.8003,12.1699,0;-1.4027,11.9449,0;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;-1.757,9.8627,0;-1.2629,9.452,0;.1684,5.5908,0;.0539,4.9586,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.2336,9.6939,0;.4664,6.535,0;1.802,5.4126,0;.8227,3.7636,0;-1.36,.5838,0;-.321,-.3833,0;4.1772,14.4839,0;2.82,14.8999,0;1.0376,.0273,0;4.5011,13.1021,0;2.2506,3.832,0;1.7779,13.9289,0;1.3597,1.4149,0;3.4606,12.1291,0;.0671,8.2032,0;.8331,7.5603,0;.1286,7.4987,0;-2.374,12.5638,0;-3.135,11.9149,0;-3.0789,12.6198,0;1.3128,6.5859,0;2.2513,6.9312,0;1.9547,6.2893,0;1.0037,4.8598,0;1.644,4.5596,0;1.9441,5.1999,0;3.2047,3.1891,0;3.9717,3.8308,0;3.9091,3.1265,0;2.1452,15.8296,0;1.2049,15.4892,0;4.2315,5.2915,0;3.7328,6.1582,0;-.334,3.6264,0;-1.9551,-1.2359,0;.9521,-1.8113,0;6.0505,14.0957,0;4.0981,16.3254,0;2.9122,.4164,0;5.1018,11.2842,0;1.6568,16.9821,0;5.2816,5.9729,0;
Duplicates	ChEBI181990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181990_s0.sdf