CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107248 (7718)

Formula C₃₈H₄₈O₁₁

MW 680.79

InChIKey WIGWNAROOZOITM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.5

logP 4.1399

PSA 165.89

MR 178.848

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.65904

PM7_Total_Energy_ev -8563.30113

PM7_Electronic_Energy_ev -104964.18964

PM7_Dipole_Debye 4.25865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 571.39

PM7_COSMO_Volue_cubic_ang 832.72

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.2579248120300752

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] cyclohexanecarboxylate

SMILES c1cc(c(cc1CC(=O)OCC2=CC3C4C(C4(C)C)(C(C(C3(C5C=C(C(=O)C5(C2)O)C)O)C)OC(=O)C6CCCCC6)OC(=O)C)OC)O

Canonical_SMILES COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C1CCCCC1

InChI 1/C38H48O11/c1-20-14-29-36(44,32(20)42)18-24(19-47-30(41)17-23-12-13-27(40)28(16-23)46-6)15-26-31-35(4,5)38(31,49-22(3)39)33(21(2)37(26,29)45)48-34(43)25-10-8-7-9-11-25/h12-16,21,25-26,29,31,33,40,44-45H,7-11,17-19H2,1-6H3

InChI_3D 1S/C38H48O11/c1-20-14-29-36(44,32(20)42)18-24(19-47-30(41)17-23-12-13-27(40)28(16-23)46-6)15-26-31-35(4,5)38(31,49-22(3)39)33(21(2)37(26,29)45)48-34(43)25-10-8-7-9-11-25/h12-16,21,25-26,29,31,33,40,44-45H,7-11,17-19H2,1-6H3/t21-,26+,29-,31-,33-,36-,37-,38-/m1/s1

AuxInfo 1/0/N:31,33,32,34,35,36,16,17,18,19,20,1,2,7,8,3,37,15,38,9,25,13,4,10,23,22,5,6,21,14,24,11,26,12,30,27,28,29,41,43,42,39,40,44,45,46,49,47,48/E:(4,5)(8,9)(10,11)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s9;;;;s10;;s16;s16;s17;s18;s7;s8;s12s19s20;s22;;s25;s11s15s21;s21s22s25;s24s26;s24s29;s9;s13;s25;s30;s30;;s4s14;s10;d11;d12;d13;d14;s5;s27;s28;s6s36;s12s26;s13s29;s14s38;s1;s2;s3;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.9061,2.0728,0;4.9183,.8089,0;8.6069,1.3594,0;5.4804,-.0182,0;8.145,.4725,0;5.0845,6.1134,0;2.9584,5.1577,0;3.2471,-.881,0;6.4775,-.0943,0;4.4806,9.5949,0;5.2622,8.9709,0;3.5474,9.2354,0;5.1089,7.9775,0;3.3942,8.2419,0;7.0111,1.6268,0;5.2144,1.764,0;4.1742,7.608,0;4.4335,2.3887,0;6.2963,3.1166,0;5.5154,3.7413,0;7.1587,.6377,0;6.1458,2.128,0;4.584,3.3773,0;3.6525,3.0133,0;9.5959,1.507,0;2.5944,6.0891,0;7.1355,4.6523,0;2.9018,2.3527,0;3.1324,3.8673,0;.866,3.5104,0;2.3818,-.3797,0;4.9791,-.8835,0;8.591,-.4226,0;6.0843,6.1368,0;2.3337,4.3768,0;3.2456,-1.881,0;-1.735,2.0001,0;6.2036,.9339,0;5.3649,2.7526,0;0,3.0104,0;4.605,5.2358,0;3.947,5.0072,0;4.1138,-.3822,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.9888,2.5659,0;4.4237,.7351,0;6.9101,-.345,0;6.3294,-.5719,0;4.2218,10.0226,0;4.8563,9.9248,0;5.5019,9.4097,0;5.7357,8.8105,0;3.0475,9.2251,0;3.451,9.726,0;5.6088,7.9892,0;5.2083,7.4875,0;3.1519,7.8046,0;2.9211,8.4037,0;7.0268,2.1265,0;5.5804,1.4234,0;3.7975,7.2791,0;4.1212,1.9982,0;6.77,2.9567,0;5.8907,4.0716,0;9.5221,2.0015,0;9.6697,1.0125,0;10.0905,1.5808,0;2.1287,5.9071,0;2.4124,6.5548,0;3.0601,6.2711,0;6.6967,4.8921,0;7.5742,4.4125,0;7.3752,5.0911,0;2.5715,2.7281,0;3.2321,1.9773,0;2.5264,2.0224,0;2.7053,3.6072,0;3.5594,4.1274,0;2.8723,4.2944,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1311,-.8123,0;2.6324,.053,0;5.4118,-1.1341,0;4.7285,-1.3161,0;-2.1673,1.7489,0;5.8365,.5943,0;5.4401,3.247,0;

Duplicates CHEMBL107248

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.sdf

Formula	C₃₈H₄₈O₁₁
MW	680.79
InChIKey	WIGWNAROOZOITM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.5
logP	4.1399
PSA	165.89
MR	178.848
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.65904
PM7_Total_Energy_ev	-8563.30113
PM7_Electronic_Energy_ev	-104964.18964
PM7_Dipole_Debye	4.25865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	571.39
PM7_COSMO_Volue_cubic_ang	832.72
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.2579248120300752
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] cyclohexanecarboxylate
SMILES	c1cc(c(cc1CC(=O)OCC2=CC3C4C(C4(C)C)(C(C(C3(C5C=C(C(=O)C5(C2)O)C)O)C)OC(=O)C6CCCCC6)OC(=O)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C1CCCCC1
InChI	1/C38H48O11/c1-20-14-29-36(44,32(20)42)18-24(19-47-30(41)17-23-12-13-27(40)28(16-23)46-6)15-26-31-35(4,5)38(31,49-22(3)39)33(21(2)37(26,29)45)48-34(43)25-10-8-7-9-11-25/h12-16,21,25-26,29,31,33,40,44-45H,7-11,17-19H2,1-6H3
InChI_3D	1S/C38H48O11/c1-20-14-29-36(44,32(20)42)18-24(19-47-30(41)17-23-12-13-27(40)28(16-23)46-6)15-26-31-35(4,5)38(31,49-22(3)39)33(21(2)37(26,29)45)48-34(43)25-10-8-7-9-11-25/h12-16,21,25-26,29,31,33,40,44-45H,7-11,17-19H2,1-6H3/t21-,26+,29-,31-,33-,36-,37-,38-/m1/s1
AuxInfo	1/0/N:31,33,32,34,35,36,16,17,18,19,20,1,2,7,8,3,37,15,38,9,25,13,4,10,23,22,5,6,21,14,24,11,26,12,30,27,28,29,41,43,42,39,40,44,45,46,49,47,48/E:(4,5)(8,9)(10,11)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s9;;;;s10;;s16;s16;s17;s18;s7;s8;s12s19s20;s22;;s25;s11s15s21;s21s22s25;s24s26;s24s29;s9;s13;s25;s30;s30;;s4s14;s10;d11;d12;d13;d14;s5;s27;s28;s6s36;s12s26;s13s29;s14s38;s1;s2;s3;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.9061,2.0728,0;4.9183,.8089,0;8.6069,1.3594,0;5.4804,-.0182,0;8.145,.4725,0;5.0845,6.1134,0;2.9584,5.1577,0;3.2471,-.881,0;6.4775,-.0943,0;4.4806,9.5949,0;5.2622,8.9709,0;3.5474,9.2354,0;5.1089,7.9775,0;3.3942,8.2419,0;7.0111,1.6268,0;5.2144,1.764,0;4.1742,7.608,0;4.4335,2.3887,0;6.2963,3.1166,0;5.5154,3.7413,0;7.1587,.6377,0;6.1458,2.128,0;4.584,3.3773,0;3.6525,3.0133,0;9.5959,1.507,0;2.5944,6.0891,0;7.1355,4.6523,0;2.9018,2.3527,0;3.1324,3.8673,0;.866,3.5104,0;2.3818,-.3797,0;4.9791,-.8835,0;8.591,-.4226,0;6.0843,6.1368,0;2.3337,4.3768,0;3.2456,-1.881,0;-1.735,2.0001,0;6.2036,.9339,0;5.3649,2.7526,0;0,3.0104,0;4.605,5.2358,0;3.947,5.0072,0;4.1138,-.3822,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.9888,2.5659,0;4.4237,.7351,0;6.9101,-.345,0;6.3294,-.5719,0;4.2218,10.0226,0;4.8563,9.9248,0;5.5019,9.4097,0;5.7357,8.8105,0;3.0475,9.2251,0;3.451,9.726,0;5.6088,7.9892,0;5.2083,7.4875,0;3.1519,7.8046,0;2.9211,8.4037,0;7.0268,2.1265,0;5.5804,1.4234,0;3.7975,7.2791,0;4.1212,1.9982,0;6.77,2.9567,0;5.8907,4.0716,0;9.5221,2.0015,0;9.6697,1.0125,0;10.0905,1.5808,0;2.1287,5.9071,0;2.4124,6.5548,0;3.0601,6.2711,0;6.6967,4.8921,0;7.5742,4.4125,0;7.3752,5.0911,0;2.5715,2.7281,0;3.2321,1.9773,0;2.5264,2.0224,0;2.7053,3.6072,0;3.5594,4.1274,0;2.8723,4.2944,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1311,-.8123,0;2.6324,.053,0;5.4118,-1.1341,0;4.7285,-1.3161,0;-2.1673,1.7489,0;5.8365,.5943,0;5.4401,3.247,0;
Duplicates	CHEMBL107248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107248.sdf