CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110004 (10788)

Formula C₃₁H₂₈ClNO₂

MW 482.02

InChIKey XHXWWZLPWRPMSG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.81

logP 8.2855

PSA 38.33

MR 145.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.92712

PM7_Total_Energy_ev -5228.62957

PM7_Electronic_Energy_ev -45142.24989

PM7_Dipole_Debye 3.29276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 515.25

PM7_COSMO_Volue_cubic_ang 601.58

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.8822562547384383

OPENEYE_Name 5-[(~{E})-2-(4-benzyloxyphenyl)vinyl]-2-(4-chlorophenyl)-~{N}-isopropyl-benzamide

SMILES c1ccc(cc1)COc2ccc(cc2)C=Cc3ccc(c(c3)C(=O)NC(C)C)c4ccc(cc4)Cl

Canonical_SMILES CC(NC(=O)c1cc(/C=C/c2ccc(cc2)OCc2ccccc2)ccc1c1ccc(cc1)Cl)C

InChI 1/C31H28ClNO2/c1-22(2)33-31(34)30-20-24(12-19-29(30)26-13-15-27(32)16-14-26)9-8-23-10-17-28(18-11-23)35-21-25-6-4-3-5-7-25/h3-20,22H,21H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C31H28ClNO2/c1-22(2)33-31(34)30-20-24(12-19-29(30)26-13-15-27(32)16-14-26)9-8-23-10-17-28(18-11-23)35-21-25-6-4-3-5-7-25/h3-20,22H,21H2,1-2H3,(H,33,34)/b9-8+

AuxInfo 1/1/N:28,29,1,2,3,10,11,25,26,8,9,7,5,6,14,15,12,13,4,16,30,31,19,20,22,17,24,23,18,21,27,35,32,33,34/E:(1,2)(4,5)(6,7)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;;s2;d3;d8;s9;d5;s6;;s5d6;s4s17;s8d9;s7d16;s16d18;d10s11;s12d13;s14d15;s19;s20w25;s21;;;s22;s28s29;s27s31;d27;s23s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0705,7.5194,0;-8.4461,8.8997,0;-9.3202,7.401,0;-5.2066,7.0156,0;-2.61,4.5156,0;-1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,4.013,0;-.872,5.5155,0;-9.3144,9.4062,0;-10.1885,7.9074,0;-6.0764,5.5143,0;-8.4534,7.8997,0;-6.9417,7.0181,0;-2.6071,5.5156,0;-5.2052,6.0156,0;-6.9491,6.013,0;0,2.0104,0;-.866,4.5104,0;-10.19,8.9126,0;-3.4731,6.0156,0;-4.3391,5.5156,0;-7.8159,5.5142,0;-9.1828,4.8822,0;-8.1853,3.1487,0;0,3.0104,0;-8.6841,4.0155,0;-7.8173,4.5142,0;-8.6812,6.0155,0;0,4.0104,0;-11.0538,9.4164,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.069,8.0194,0;-8.0116,9.1472,0;-9.3217,6.901,0;-4.7732,7.265,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.513,0;-.4397,5.7668,0;-9.3107,9.9062,0;-10.6219,7.6581,0;-6.0757,5.0143,0;-3.4731,6.5156,0;-4.3391,5.0156,0;-9.6162,4.6328,0;-8.7494,5.1316,0;-9.4322,5.3156,0;-7.752,3.3981,0;-8.6187,2.8993,0;-7.936,2.7153,0;.5,3.0104,0;-.5,3.0104,0;-9.1175,3.7661,0;-7.3847,4.2636,0;

Duplicates CHEMBL110004

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.sdf

Formula	C₃₁H₂₈ClNO₂
MW	482.02
InChIKey	XHXWWZLPWRPMSG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.81
logP	8.2855
PSA	38.33
MR	145.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.92712
PM7_Total_Energy_ev	-5228.62957
PM7_Electronic_Energy_ev	-45142.24989
PM7_Dipole_Debye	3.29276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	515.25
PM7_COSMO_Volue_cubic_ang	601.58
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.8822562547384383
OPENEYE_Name	5-[(~{E})-2-(4-benzyloxyphenyl)vinyl]-2-(4-chlorophenyl)-~{N}-isopropyl-benzamide
SMILES	c1ccc(cc1)COc2ccc(cc2)C=Cc3ccc(c(c3)C(=O)NC(C)C)c4ccc(cc4)Cl
Canonical_SMILES	CC(NC(=O)c1cc(/C=C/c2ccc(cc2)OCc2ccccc2)ccc1c1ccc(cc1)Cl)C
InChI	1/C31H28ClNO2/c1-22(2)33-31(34)30-20-24(12-19-29(30)26-13-15-27(32)16-14-26)9-8-23-10-17-28(18-11-23)35-21-25-6-4-3-5-7-25/h3-20,22H,21H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C31H28ClNO2/c1-22(2)33-31(34)30-20-24(12-19-29(30)26-13-15-27(32)16-14-26)9-8-23-10-17-28(18-11-23)35-21-25-6-4-3-5-7-25/h3-20,22H,21H2,1-2H3,(H,33,34)/b9-8+
AuxInfo	1/1/N:28,29,1,2,3,10,11,25,26,8,9,7,5,6,14,15,12,13,4,16,30,31,19,20,22,17,24,23,18,21,27,35,32,33,34/E:(1,2)(4,5)(6,7)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;;s2;d3;d8;s9;d5;s6;;s5d6;s4s17;s8d9;s7d16;s16d18;d10s11;s12d13;s14d15;s19;s20w25;s21;;;s22;s28s29;s27s31;d27;s23s30;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0705,7.5194,0;-8.4461,8.8997,0;-9.3202,7.401,0;-5.2066,7.0156,0;-2.61,4.5156,0;-1.7425,6.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,4.013,0;-.872,5.5155,0;-9.3144,9.4062,0;-10.1885,7.9074,0;-6.0764,5.5143,0;-8.4534,7.8997,0;-6.9417,7.0181,0;-2.6071,5.5156,0;-5.2052,6.0156,0;-6.9491,6.013,0;0,2.0104,0;-.866,4.5104,0;-10.19,8.9126,0;-3.4731,6.0156,0;-4.3391,5.5156,0;-7.8159,5.5142,0;-9.1828,4.8822,0;-8.1853,3.1487,0;0,3.0104,0;-8.6841,4.0155,0;-7.8173,4.5142,0;-8.6812,6.0155,0;0,4.0104,0;-11.0538,9.4164,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.069,8.0194,0;-8.0116,9.1472,0;-9.3217,6.901,0;-4.7732,7.265,0;-3.0434,4.2662,0;-1.7432,6.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,3.513,0;-.4397,5.7668,0;-9.3107,9.9062,0;-10.6219,7.6581,0;-6.0757,5.0143,0;-3.4731,6.5156,0;-4.3391,5.0156,0;-9.6162,4.6328,0;-8.7494,5.1316,0;-9.4322,5.3156,0;-7.752,3.3981,0;-8.6187,2.8993,0;-7.936,2.7153,0;.5,3.0104,0;-.5,3.0104,0;-9.1175,3.7661,0;-7.3847,4.2636,0;
Duplicates	CHEMBL110004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110004.sdf