CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190963_s0 (2533228)

Formula C₃₁H₃₁Cl₂F₃O₇

MW 643.49

InChIKey HOCMZDMBCLMWDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

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 8.95

logP 8.3122

PSA 72.45

MR 157.806

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.95485

PM7_Total_Energy_ev -8222.70823

PM7_Electronic_Energy_ev -84252.66822

PM7_Dipole_Debye 3.34527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.379

PM7_LUMO_Energy_ev -1.295

PM7_COSMO_Area_square_ang 524.73

PM7_COSMO_Volue_cubic_ang 719.8

PM7_Electron_Affinity_ev 1.295

PM7_Ionization_Energy_ev 9.379

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 3.5234499010390894

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] 4-(trifluoromethyl)benzoate

SMILES c1cc(ccc1C(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4Cl)OC)OC)OC)C)C)C(F)(F)F

Canonical_SMILES COc1c(OC)c(Cl)c2c(c1OC(=O)c1ccc(cc1)C(F)(F)F)c1c(C[C@@H]([C@H](C2)C)C)c(Cl)c(c(c1OC)OC)OC

InChI 1/C31H31Cl2F3O7/c1-14-12-18-20(24(38-3)28(41-6)26(39-4)22(18)32)21-19(13-15(14)2)23(33)27(40-5)29(42-7)25(21)43-30(37)16-8-10-17(11-9-16)31(34,35)36/h8-11,14-15H,12-13H2,1-7H3

InChI_3D 1S/C31H31Cl2F3O7/c1-14-12-18-20(24(38-3)28(41-6)26(39-4)22(18)32)21-19(13-15(14)2)23(33)27(40-5)29(42-7)25(21)43-30(37)16-8-10-17(11-9-16)31(34,35)36/h8-11,14-15H,12-13H2,1-7H3/t14-,15-/m0/s1

AuxInfo 1/0/N:25,24,26,30,29,28,27,1,2,3,4,21,20,23,22,7,10,9,8,6,5,18,17,12,11,16,15,14,13,19,31,43,42,39,40,41,32,34,38,37,36,35,33/E:(8,9)(10,11)(34,35,36)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;d5;d6;s3d4;s5;s6;d11;d12;s13;s14;s8d15;s9d16;s7;s8;s9;s20;s21s22;s22;s23;;;;;;s10;d19;s11s19;s12s26;s13s27;s14s28;s15s29;s16s30;s31;s31;s31;s17;s18;s1;s2;s3;s4;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-3,0;-2.4392,-2.2929,0;;-1.732,-4,0;-3.4392,-2.2929,0;0,2.0104,0;-.866,-2.5,0;-1.9392,-1.4269,0;0,-3,0;-2.4392,-.5608,0;0,-4,0;-3.4392,-.5608,0;-.866,-4.5,0;-3.9392,-1.4269,0;0,-1,0;-2.4392,-4.7071,0;-4.1463,-3,0;-3.4392,-4.7071,0;-4.1463,-4,0;-2.9862,-6.3975,0;-5.0213,-5.5155,0;-.4392,-2.2929,0;1.7321,-3,0;-2.4392,1.1712,0;.866,-5.5,0;-4.9392,.3052,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-.9392,-1.4269,0;.866,-2.5,0;-1.9392,.3052,0;.866,-4.5,0;-3.9392,.3052,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.866,-5.5,0;-4.9392,-1.4269,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5686,-5.1901,0;-2.0061,-4.9571,0;-4.3963,-2.567,0;-4.6292,-3.1294,0;-3.8722,-4.9571,0;-4.6292,-3.8706,0;-3.4692,-6.5269,0;-2.5033,-6.2681,0;-2.8568,-6.8804,0;-5.4543,-5.2655,0;-4.5882,-5.7655,0;-5.2713,-5.9486,0;-.8722,-2.5429,0;-.0061,-2.0429,0;-.1892,-2.7259,0;1.9821,-2.567,0;2.1651,-3.25,0;1.4821,-3.433,0;-2.8722,.9212,0;-2.0061,1.4212,0;-2.6892,1.6042,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;-4.9392,-.1948,0;-4.9392,.8052,0;-5.4392,.3052,0;

Duplicates CHEMBL5190963_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.sdf

Formula	C₃₁H₃₁Cl₂F₃O₇
MW	643.49
InChIKey	HOCMZDMBCLMWDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
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	8.95
logP	8.3122
PSA	72.45
MR	157.806
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.95485
PM7_Total_Energy_ev	-8222.70823
PM7_Electronic_Energy_ev	-84252.66822
PM7_Dipole_Debye	3.34527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.379
PM7_LUMO_Energy_ev	-1.295
PM7_COSMO_Area_square_ang	524.73
PM7_COSMO_Volue_cubic_ang	719.8
PM7_Electron_Affinity_ev	1.295
PM7_Ionization_Energy_ev	9.379
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	3.5234499010390894
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] 4-(trifluoromethyl)benzoate
SMILES	c1cc(ccc1C(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4Cl)OC)OC)OC)C)C)C(F)(F)F
Canonical_SMILES	COc1c(OC)c(Cl)c2c(c1OC(=O)c1ccc(cc1)C(F)(F)F)c1c(C[C@@H]([C@H](C2)C)C)c(Cl)c(c(c1OC)OC)OC
InChI	1/C31H31Cl2F3O7/c1-14-12-18-20(24(38-3)28(41-6)26(39-4)22(18)32)21-19(13-15(14)2)23(33)27(40-5)29(42-7)25(21)43-30(37)16-8-10-17(11-9-16)31(34,35)36/h8-11,14-15H,12-13H2,1-7H3
InChI_3D	1S/C31H31Cl2F3O7/c1-14-12-18-20(24(38-3)28(41-6)26(39-4)22(18)32)21-19(13-15(14)2)23(33)27(40-5)29(42-7)25(21)43-30(37)16-8-10-17(11-9-16)31(34,35)36/h8-11,14-15H,12-13H2,1-7H3/t14-,15-/m0/s1
AuxInfo	1/0/N:25,24,26,30,29,28,27,1,2,3,4,21,20,23,22,7,10,9,8,6,5,18,17,12,11,16,15,14,13,19,31,43,42,39,40,41,32,34,38,37,36,35,33/E:(8,9)(10,11)(34,35,36)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;d5;d6;s3d4;s5;s6;d11;d12;s13;s14;s8d15;s9d16;s7;s8;s9;s20;s21s22;s22;s23;;;;;;s10;d19;s11s19;s12s26;s13s27;s14s28;s15s29;s16s30;s31;s31;s31;s17;s18;s1;s2;s3;s4;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,-3,0;-2.4392,-2.2929,0;;-1.732,-4,0;-3.4392,-2.2929,0;0,2.0104,0;-.866,-2.5,0;-1.9392,-1.4269,0;0,-3,0;-2.4392,-.5608,0;0,-4,0;-3.4392,-.5608,0;-.866,-4.5,0;-3.9392,-1.4269,0;0,-1,0;-2.4392,-4.7071,0;-4.1463,-3,0;-3.4392,-4.7071,0;-4.1463,-4,0;-2.9862,-6.3975,0;-5.0213,-5.5155,0;-.4392,-2.2929,0;1.7321,-3,0;-2.4392,1.1712,0;.866,-5.5,0;-4.9392,.3052,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;-.9392,-1.4269,0;.866,-2.5,0;-1.9392,.3052,0;.866,-4.5,0;-3.9392,.3052,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.866,-5.5,0;-4.9392,-1.4269,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5686,-5.1901,0;-2.0061,-4.9571,0;-4.3963,-2.567,0;-4.6292,-3.1294,0;-3.8722,-4.9571,0;-4.6292,-3.8706,0;-3.4692,-6.5269,0;-2.5033,-6.2681,0;-2.8568,-6.8804,0;-5.4543,-5.2655,0;-4.5882,-5.7655,0;-5.2713,-5.9486,0;-.8722,-2.5429,0;-.0061,-2.0429,0;-.1892,-2.7259,0;1.9821,-2.567,0;2.1651,-3.25,0;1.4821,-3.433,0;-2.8722,.9212,0;-2.0061,1.4212,0;-2.6892,1.6042,0;1.366,-5.5,0;.366,-5.5,0;.866,-6,0;-4.9392,-.1948,0;-4.9392,.8052,0;-5.4392,.3052,0;
Duplicates	CHEMBL5190963_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190963_s0.sdf