CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187852_s0 (2529792)

Formula C₃₂H₃₅ClO₇

MW 567.08

InChIKey VJOADPCFHJZZMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.17

logP 7.0396

PSA 72.45

MR 157.505

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.64631

PM7_Total_Energy_ev -6734.48238

PM7_Electronic_Energy_ev -71711.87457

PM7_Dipole_Debye 3.25752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 519.29

PM7_COSMO_Volue_cubic_ang 685.03

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.7935

PM7_Electronigativity_ev 4.7935

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.7929551780722015

OPENEYE_Name [(9~{S},10~{S})-6-chloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C

Canonical_SMILES COc1c(OC)c(Cl)c2c(c1OC(=O)/C=C/c1ccccc1)c1c(C[C@@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC

InChI 1/C32H35ClO7/c1-18-15-21-17-23(35-3)28(36-4)29(37-5)25(21)26-22(16-19(18)2)27(33)31(38-6)32(39-7)30(26)40-24(34)14-13-20-11-9-8-10-12-20/h8-14,17-19H,15-16H2,1-7H3

InChI_3D 1S/C32H35ClO7/c1-18-15-21-17-23(35-3)28(36-4)29(37-5)25(21)26-22(16-19(18)2)27(33)31(38-6)32(39-7)30(26)40-24(34)14-13-20-11-9-8-10-12-20/h8-14,17-19H,15-16H2,1-7H3/b14-13+/t18-,19-/m0/s1

AuxInfo 1/0/N:26,27,28,30,29,32,31,1,2,3,4,5,19,20,22,23,6,24,25,9,10,11,12,21,7,8,18,15,14,13,17,16,40,33,35,37,36,39,38,34/E:(9,10)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6s7;d8;s6;s8;d7;d12s14;d13;s16;s11d17;s9;w19;s20;s10;s11;s22;s23s24;s24;s25;;;;;;d21;s13s21;s12s28;s14s29;s15s30;s16s31;s17s32;s18;s1;s2;s3;s4;s5;s6;s19;s20;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8052,4.9373,0;-3.3052,5.8033,0;-2.5981,6.5104,0;0,2.0104,0;-4.3052,5.8033,0;-2.5981,7.5104,0;-4.3052,4.0712,0;-1.7321,6.0104,0;-2.8052,4.9373,0;-3.3052,4.0712,0;-.866,6.5104,0;-.866,7.5104,0;-1.7321,8.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.0123,6.5104,0;-3.3052,8.2175,0;-5.0123,7.5104,0;-4.3052,8.2175,0;-6.7027,7.0575,0;-3.8523,9.9079,0;-5.8052,3.2052,0;-1.3052,4.0712,0;-3.3052,2.3392,0;.866,6.5104,0;0,9.0104,0;0,5.0104,0;-1.7321,5.0104,0;-4.8052,3.2052,0;-1.8052,4.9373,0;-2.8052,3.2052,0;0,6.0104,0;0,8.0104,0;-1.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3052,4.9373,0;.433,3.2604,0;-1.299,3.2604,0;-5.4953,6.6398,0;-5.2623,6.0774,0;-2.8722,8.4675,0;-3.4346,8.7005,0;-5.2623,7.9434,0;-4.7382,8.4675,0;-6.8321,7.5404,0;-6.5733,6.5745,0;-7.1856,6.9281,0;-3.3693,9.7785,0;-3.7228,10.3908,0;-4.3352,10.0373,0;-5.8052,3.7052,0;-5.8052,2.7052,0;-6.3052,3.2052,0;-1.7382,3.8212,0;-.8722,4.3212,0;-1.0552,3.6382,0;-3.7382,2.5892,0;-2.8722,2.0892,0;-3.5552,1.9062,0;.616,6.9434,0;1.116,6.0774,0;1.299,6.7604,0;-.5,9.0104,0;.5,9.0104,0;0,9.5104,0;

Duplicates CHEMBL5187852_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.sdf

Formula	C₃₂H₃₅ClO₇
MW	567.08
InChIKey	VJOADPCFHJZZMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.17
logP	7.0396
PSA	72.45
MR	157.505
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.64631
PM7_Total_Energy_ev	-6734.48238
PM7_Electronic_Energy_ev	-71711.87457
PM7_Dipole_Debye	3.25752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	519.29
PM7_COSMO_Volue_cubic_ang	685.03
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.7935
PM7_Electronigativity_ev	4.7935
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.7929551780722015
OPENEYE_Name	[(9~{S},10~{S})-6-chloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C
Canonical_SMILES	COc1c(OC)c(Cl)c2c(c1OC(=O)/C=C/c1ccccc1)c1c(C[C@@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC
InChI	1/C32H35ClO7/c1-18-15-21-17-23(35-3)28(36-4)29(37-5)25(21)26-22(16-19(18)2)27(33)31(38-6)32(39-7)30(26)40-24(34)14-13-20-11-9-8-10-12-20/h8-14,17-19H,15-16H2,1-7H3
InChI_3D	1S/C32H35ClO7/c1-18-15-21-17-23(35-3)28(36-4)29(37-5)25(21)26-22(16-19(18)2)27(33)31(38-6)32(39-7)30(26)40-24(34)14-13-20-11-9-8-10-12-20/h8-14,17-19H,15-16H2,1-7H3/b14-13+/t18-,19-/m0/s1
AuxInfo	1/0/N:26,27,28,30,29,32,31,1,2,3,4,5,19,20,22,23,6,24,25,9,10,11,12,21,7,8,18,15,14,13,17,16,40,33,35,37,36,39,38,34/E:(9,10)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;d4s5;d6s7;d8;s6;s8;d7;d12s14;d13;s16;s11d17;s9;w19;s20;s10;s11;s22;s23s24;s24;s25;;;;;;d21;s13s21;s12s28;s14s29;s15s30;s16s31;s17s32;s18;s1;s2;s3;s4;s5;s6;s19;s20;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8052,4.9373,0;-3.3052,5.8033,0;-2.5981,6.5104,0;0,2.0104,0;-4.3052,5.8033,0;-2.5981,7.5104,0;-4.3052,4.0712,0;-1.7321,6.0104,0;-2.8052,4.9373,0;-3.3052,4.0712,0;-.866,6.5104,0;-.866,7.5104,0;-1.7321,8.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-5.0123,6.5104,0;-3.3052,8.2175,0;-5.0123,7.5104,0;-4.3052,8.2175,0;-6.7027,7.0575,0;-3.8523,9.9079,0;-5.8052,3.2052,0;-1.3052,4.0712,0;-3.3052,2.3392,0;.866,6.5104,0;0,9.0104,0;0,5.0104,0;-1.7321,5.0104,0;-4.8052,3.2052,0;-1.8052,4.9373,0;-2.8052,3.2052,0;0,6.0104,0;0,8.0104,0;-1.7321,9.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.3052,4.9373,0;.433,3.2604,0;-1.299,3.2604,0;-5.4953,6.6398,0;-5.2623,6.0774,0;-2.8722,8.4675,0;-3.4346,8.7005,0;-5.2623,7.9434,0;-4.7382,8.4675,0;-6.8321,7.5404,0;-6.5733,6.5745,0;-7.1856,6.9281,0;-3.3693,9.7785,0;-3.7228,10.3908,0;-4.3352,10.0373,0;-5.8052,3.7052,0;-5.8052,2.7052,0;-6.3052,3.2052,0;-1.7382,3.8212,0;-.8722,4.3212,0;-1.0552,3.6382,0;-3.7382,2.5892,0;-2.8722,2.0892,0;-3.5552,1.9062,0;.616,6.9434,0;1.116,6.0774,0;1.299,6.7604,0;-.5,9.0104,0;.5,9.0104,0;0,9.5104,0;
Duplicates	CHEMBL5187852_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187852_s0.sdf