CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196155_s0 (2538910)

Formula C₃₂H₃₄Cl₂O₇

MW 601.52

InChIKey LEFVWQRQDYDYOW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

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 8.79

logP 7.693

PSA 72.45

MR 162.515

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.47266

PM7_Total_Energy_ev -6987.92938

PM7_Electronic_Energy_ev -75192.40852

PM7_Dipole_Debye 2.63047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 532.79

PM7_COSMO_Volue_cubic_ang 710.3

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.900138901923979

OPENEYE_Name [(9~{S},10~{S})-6,13-dichloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaenyl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4Cl)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)c(Cl)c(c(c1OC)OC)OC

InChI 1/C32H34Cl2O7/c1-17-15-20-23(27(36-3)31(39-6)29(37-4)25(20)33)24-21(16-18(17)2)26(34)30(38-5)32(40-7)28(24)41-22(35)14-13-19-11-9-8-10-12-19/h8-14,17-18H,15-16H2,1-7H3

InChI_3D 1S/C32H34Cl2O7/c1-17-15-20-23(27(36-3)31(39-6)29(37-4)25(20)33)24-21(16-18(17)2)26(34)30(38-5)32(40-7)28(24)41-22(35)14-13-19-11-9-8-10-12-19/h8-14,17-18H,15-16H2,1-7H3/b14-13+/t17-,18-/m0/s1

AuxInfo 1/0/N:27,26,28,32,31,30,29,1,2,3,4,5,19,20,23,22,25,24,8,10,9,21,7,6,18,17,12,11,16,15,14,13,41,40,33,35,39,38,37,36,34/E:(9,10)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;d11;d12;s13;s14;s9d15;s10d16;s8;w19;s20;s9;s10;s22;s23s24;s24;s25;;;;;;d21;s11s21;s12s28;s13s29;s14s30;s15s31;s16s32;s17;s18;s1;s2;s3;s4;s5;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;2.5981,7.2604,0;3.3052,6.5533,0;0,2.0104,0;2.5981,8.2604,0;4.3052,6.5533,0;1.732,6.7604,0;2.8052,5.6873,0;.866,7.2604,0;3.3052,4.8212,0;.866,8.2604,0;4.3052,4.8212,0;1.732,8.7604,0;4.8052,5.6873,0;0,3.7604,0;.866,4.2604,0;.866,5.2604,0;3.3052,8.9675,0;5.0123,7.2604,0;4.3052,8.9675,0;5.0123,8.2604,0;5.8207,9.8425,0;6.7027,7.8075,0;1.3052,6.5533,0;-.866,7.2604,0;1.4302,3.3057,0;0,9.7604,0;4.3052,3.0892,0;0,5.7604,0;1.732,5.7604,0;1.8052,5.6873,0;0,6.7604,0;2.4302,3.3057,0;0,8.7604,0;4.8052,3.9552,0;1.732,9.7604,0;5.8052,5.6873,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.0104,0;1.299,4.0104,0;3.4346,9.4505,0;2.8722,9.2175,0;5.2623,6.8274,0;5.4953,7.3898,0;4.1758,9.4505,0;5.2623,8.6934,0;6.0707,9.4095,0;5.5707,10.2755,0;6.2537,10.0925,0;6.5732,7.3245,0;6.8321,8.2904,0;7.1856,7.6781,0;1.7382,6.8033,0;.8722,6.3033,0;1.0552,6.9863,0;-.616,7.6934,0;-1.116,6.8274,0;-1.299,7.5104,0;1.4302,3.8057,0;.9302,3.3057,0;1.4302,2.8057,0;.5,9.7604,0;-.5,9.7604,0;0,10.2604,0;3.8722,3.3392,0;4.7382,2.8392,0;4.0552,2.6562,0;

Duplicates CHEMBL5196155_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.sdf

Formula	C₃₂H₃₄Cl₂O₇
MW	601.52
InChIKey	LEFVWQRQDYDYOW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
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	8.79
logP	7.693
PSA	72.45
MR	162.515
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.47266
PM7_Total_Energy_ev	-6987.92938
PM7_Electronic_Energy_ev	-75192.40852
PM7_Dipole_Debye	2.63047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	532.79
PM7_COSMO_Volue_cubic_ang	710.3
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.900138901923979
OPENEYE_Name	[(9~{S},10~{S})-6,13-dichloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaenyl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4Cl)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)c(Cl)c(c(c1OC)OC)OC
InChI	1/C32H34Cl2O7/c1-17-15-20-23(27(36-3)31(39-6)29(37-4)25(20)33)24-21(16-18(17)2)26(34)30(38-5)32(40-7)28(24)41-22(35)14-13-19-11-9-8-10-12-19/h8-14,17-18H,15-16H2,1-7H3
InChI_3D	1S/C32H34Cl2O7/c1-17-15-20-23(27(36-3)31(39-6)29(37-4)25(20)33)24-21(16-18(17)2)26(34)30(38-5)32(40-7)28(24)41-22(35)14-13-19-11-9-8-10-12-19/h8-14,17-18H,15-16H2,1-7H3/b14-13+/t17-,18-/m0/s1
AuxInfo	1/0/N:27,26,28,32,31,30,29,1,2,3,4,5,19,20,23,22,25,24,8,10,9,21,7,6,18,17,12,11,16,15,14,13,41,40,33,35,39,38,37,36,34/E:(9,10)(11,12)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;d11;d12;s13;s14;s9d15;s10d16;s8;w19;s20;s9;s10;s22;s23s24;s24;s25;;;;;;d21;s11s21;s12s28;s13s29;s14s30;s15s31;s16s32;s17;s18;s1;s2;s3;s4;s5;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;2.5981,7.2604,0;3.3052,6.5533,0;0,2.0104,0;2.5981,8.2604,0;4.3052,6.5533,0;1.732,6.7604,0;2.8052,5.6873,0;.866,7.2604,0;3.3052,4.8212,0;.866,8.2604,0;4.3052,4.8212,0;1.732,8.7604,0;4.8052,5.6873,0;0,3.7604,0;.866,4.2604,0;.866,5.2604,0;3.3052,8.9675,0;5.0123,7.2604,0;4.3052,8.9675,0;5.0123,8.2604,0;5.8207,9.8425,0;6.7027,7.8075,0;1.3052,6.5533,0;-.866,7.2604,0;1.4302,3.3057,0;0,9.7604,0;4.3052,3.0892,0;0,5.7604,0;1.732,5.7604,0;1.8052,5.6873,0;0,6.7604,0;2.4302,3.3057,0;0,8.7604,0;4.8052,3.9552,0;1.732,9.7604,0;5.8052,5.6873,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.0104,0;1.299,4.0104,0;3.4346,9.4505,0;2.8722,9.2175,0;5.2623,6.8274,0;5.4953,7.3898,0;4.1758,9.4505,0;5.2623,8.6934,0;6.0707,9.4095,0;5.5707,10.2755,0;6.2537,10.0925,0;6.5732,7.3245,0;6.8321,8.2904,0;7.1856,7.6781,0;1.7382,6.8033,0;.8722,6.3033,0;1.0552,6.9863,0;-.616,7.6934,0;-1.116,6.8274,0;-1.299,7.5104,0;1.4302,3.8057,0;.9302,3.3057,0;1.4302,2.8057,0;.5,9.7604,0;-.5,9.7604,0;0,10.2604,0;3.8722,3.3392,0;4.7382,2.8392,0;4.0552,2.6562,0;
Duplicates	CHEMBL5196155_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196155_s0.sdf