CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106981 (7413)

Formula C₃₁H₃₆O₁₀

MW 568.62

InChIKey MWZOOBIMUJXXAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.12

logP 2.2169

PSA 156.66

MR 146.228

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.14227

PM7_Total_Energy_ev -7244.94074

PM7_Electronic_Energy_ev -72246.23809

PM7_Dipole_Debye 3.31693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 541.24

PM7_COSMO_Volue_cubic_ang 671.07

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.716975501113586

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

SMILES c1cc(c(cc1CC(=O)OCC2=CC3C4C(C4(C)C)(C(=O)C(C3(C5C=C(C(=O)C5(C2)O)C)O)C)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(=O)[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C

InChI 1/C31H36O10/c1-15-9-23-29(37,26(15)35)13-19(14-40-24(34)12-18-7-8-21(33)22(11-18)39-6)10-20-25-28(4,5)31(25,41-17(3)32)27(36)16(2)30(20,23)38/h7-11,16,20,23,25,33,37-38H,12-14H2,1-6H3

InChI_3D 1S/C31H36O10/c1-15-9-23-29(37,26(15)35)13-19(14-40-24(34)12-18-7-8-21(33)22(11-18)39-6)10-20-25-28(4,5)31(25,41-17(3)32)27(36)16(2)30(20,23)38/h7-11,16,20,23,25,33,37-38H,12-14H2,1-6H3/t16-,20+,23-,25-,29-,30-,31-/m1/s1

AuxInfo 1/0/N:24,26,25,27,28,29,1,2,7,8,3,30,15,31,9,18,13,4,10,17,5,6,16,14,19,11,12,23,20,22,21,34,36,35,32,33,37,38,39,41,40/E:(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s9;;;;s10;s7;s8;s12;s17;s11s15s16;s12s19;s16s17s18;s19s21;s9;s13;s18;s23;s23;;s4s14;s10;d11;d12;d13;d14;s5;s20;s22;s6s29;s13s21;s14s31;s1;s2;s3;s7;s8;s15;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8436,5.7352,0;5.2337,2.5145,0;3.8762,5.9882,0;4.2366,2.5907,0;3.3366,5.1462,0;7.4804,4.4913,0;9.7255,4.6909,0;2.2341,.8615,0;3.6744,3.4177,0;4.902,4.7369,0;5.9149,3.2466,0;6.55,4.858,0;6.8452,2.8799,0;3.9706,4.3729,0;7.628,3.5022,0;5.7673,4.2356,0;7.7756,2.5132,0;3.5122,6.9196,0;10.7145,4.8385,0;7.4647,6.3499,0;7.576,1.5333,0;8.7752,2.4868,0;.866,3.5104,0;1.7328,-.0038,0;3.7353,1.7254,0;2.3383,5.0879,0;8.2631,5.1136,0;9.1031,5.4736,0;1.7353,1.7283,0;-1.735,2.0001,0;4.7026,3.6917,0;6.6976,3.8689,0;0,3.0104,0;9.3588,3.7606,0;3.2341,.8601,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2303,6.0522,0;5.4157,2.0488,0;3.2418,3.6684,0;3.3338,3.0517,0;5.3277,4.9991,0;5.4373,3.3947,0;6.1756,5.1894,0;6.6619,2.4147,0;3.9779,7.1016,0;3.0465,6.7376,0;3.3302,7.3853,0;10.6407,5.333,0;10.7883,4.344,0;11.2091,4.9123,0;7.891,6.0886,0;7.0384,6.6113,0;7.726,6.7762,0;7.0861,1.6331,0;8.066,1.4335,0;7.4762,1.0434,0;8.762,1.987,0;8.7884,2.9866,0;9.2751,2.4736,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;2.1654,-.2544,0;3.3027,1.976,0;4.168,1.4748,0;-2.1673,1.7489,0;4.5907,3.2044,0;7.089,4.1801,0;

Duplicates CHEMBL106981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.sdf

Formula	C₃₁H₃₆O₁₀
MW	568.62
InChIKey	MWZOOBIMUJXXAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.12
logP	2.2169
PSA	156.66
MR	146.228
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.14227
PM7_Total_Energy_ev	-7244.94074
PM7_Electronic_Energy_ev	-72246.23809
PM7_Dipole_Debye	3.31693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	541.24
PM7_COSMO_Volue_cubic_ang	671.07
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.716975501113586
OPENEYE_Name	[(1~{R},2~{S},6~{R},10~{S},11~{R},13~{S},15~{S})-13-acetoxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5,14-dioxo-8-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl]methyl 2-(4-hydroxy-3-methoxy-phenyl)acetate
SMILES	c1cc(c(cc1CC(=O)OCC2=CC3C4C(C4(C)C)(C(=O)C(C3(C5C=C(C(=O)C5(C2)O)C)O)C)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(=O)[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C
InChI	1/C31H36O10/c1-15-9-23-29(37,26(15)35)13-19(14-40-24(34)12-18-7-8-21(33)22(11-18)39-6)10-20-25-28(4,5)31(25,41-17(3)32)27(36)16(2)30(20,23)38/h7-11,16,20,23,25,33,37-38H,12-14H2,1-6H3
InChI_3D	1S/C31H36O10/c1-15-9-23-29(37,26(15)35)13-19(14-40-24(34)12-18-7-8-21(33)22(11-18)39-6)10-20-25-28(4,5)31(25,41-17(3)32)27(36)16(2)30(20,23)38/h7-11,16,20,23,25,33,37-38H,12-14H2,1-6H3/t16-,20+,23-,25-,29-,30-,31-/m1/s1
AuxInfo	1/0/N:24,26,25,27,28,29,1,2,7,8,3,30,15,31,9,18,13,4,10,17,5,6,16,14,19,11,12,23,20,22,21,34,36,35,32,33,37,38,39,41,40/E:(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;d7;d8;s9;;;;s10;s7;s8;s12;s17;s11s15s16;s12s19;s16s17s18;s19s21;s9;s13;s18;s23;s23;;s4s14;s10;d11;d12;d13;d14;s5;s20;s22;s6s29;s13s21;s14s31;s1;s2;s3;s7;s8;s15;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.8436,5.7352,0;5.2337,2.5145,0;3.8762,5.9882,0;4.2366,2.5907,0;3.3366,5.1462,0;7.4804,4.4913,0;9.7255,4.6909,0;2.2341,.8615,0;3.6744,3.4177,0;4.902,4.7369,0;5.9149,3.2466,0;6.55,4.858,0;6.8452,2.8799,0;3.9706,4.3729,0;7.628,3.5022,0;5.7673,4.2356,0;7.7756,2.5132,0;3.5122,6.9196,0;10.7145,4.8385,0;7.4647,6.3499,0;7.576,1.5333,0;8.7752,2.4868,0;.866,3.5104,0;1.7328,-.0038,0;3.7353,1.7254,0;2.3383,5.0879,0;8.2631,5.1136,0;9.1031,5.4736,0;1.7353,1.7283,0;-1.735,2.0001,0;4.7026,3.6917,0;6.6976,3.8689,0;0,3.0104,0;9.3588,3.7606,0;3.2341,.8601,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2303,6.0522,0;5.4157,2.0488,0;3.2418,3.6684,0;3.3338,3.0517,0;5.3277,4.9991,0;5.4373,3.3947,0;6.1756,5.1894,0;6.6619,2.4147,0;3.9779,7.1016,0;3.0465,6.7376,0;3.3302,7.3853,0;10.6407,5.333,0;10.7883,4.344,0;11.2091,4.9123,0;7.891,6.0886,0;7.0384,6.6113,0;7.726,6.7762,0;7.0861,1.6331,0;8.066,1.4335,0;7.4762,1.0434,0;8.762,1.987,0;8.7884,2.9866,0;9.2751,2.4736,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;2.1654,-.2544,0;3.3027,1.976,0;4.168,1.4748,0;-2.1673,1.7489,0;4.5907,3.2044,0;7.089,4.1801,0;
Duplicates	CHEMBL106981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106981.sdf