CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194788 (2537427)

Formula C₁₉H₁₃ClO

MW 292.76

InChIKey HFBYWHWXOTYLBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 5.238

PSA 17.07

MR 86.7625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.91223

PM7_Total_Energy_ev -3070.58744

PM7_Electronic_Energy_ev -20494.74598

PM7_Dipole_Debye 3.34577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 317.41

PM7_COSMO_Volue_cubic_ang 345.41

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 3.272787837837838

OPENEYE_Name [4-(3-chlorophenyl)phenyl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3cccc(c3)Cl

Canonical_SMILES Clc1cccc(c1)c1ccc(cc1)C(=O)c1ccccc1

InChI 1/C19H13ClO/c20-18-8-4-7-17(13-18)14-9-11-16(12-10-14)19(21)15-5-2-1-3-6-15/h1-13H

InChI_3D 1S/C19H13ClO/c20-18-8-4-7-17(13-18)14-9-11-16(12-10-14)19(21)15-5-2-1-3-6-15/h1-13H

AuxInfo 1/0/N:1,2,3,4,8,9,5,12,6,7,10,11,13,14,16,17,15,18,19,21,20/E:(2,3)(5,6)(9,10)(11,12)/rA:34nCCCCCCCCCCCCCCCCCCCOClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s6d7;s5d13s14;d8s9;s10d11;d12s13;s16s17;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.2081,5.7631,0;-4.3399,5.2668,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-5.2096,6.7683,0;-3.4746,6.7708,0;-2.6071,5.2656,0;-3.4731,5.7656,0;0,2.0104,0;-.866,4.2604,0;-4.3428,7.2772,0;0,3.7604,0;.866,4.2604,0;-4.3443,8.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6404,5.5118,0;-4.3392,4.7668,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.6437,7.0164,0;-3.0412,7.0201,0;

Duplicates CHEMBL5194788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.sdf

Formula	C₁₉H₁₃ClO
MW	292.76
InChIKey	HFBYWHWXOTYLBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	5.238
PSA	17.07
MR	86.7625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.91223
PM7_Total_Energy_ev	-3070.58744
PM7_Electronic_Energy_ev	-20494.74598
PM7_Dipole_Debye	3.34577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	317.41
PM7_COSMO_Volue_cubic_ang	345.41
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	3.272787837837838
OPENEYE_Name	[4-(3-chlorophenyl)phenyl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3cccc(c3)Cl
Canonical_SMILES	Clc1cccc(c1)c1ccc(cc1)C(=O)c1ccccc1
InChI	1/C19H13ClO/c20-18-8-4-7-17(13-18)14-9-11-16(12-10-14)19(21)15-5-2-1-3-6-15/h1-13H
InChI_3D	1S/C19H13ClO/c20-18-8-4-7-17(13-18)14-9-11-16(12-10-14)19(21)15-5-2-1-3-6-15/h1-13H
AuxInfo	1/0/N:1,2,3,4,8,9,5,12,6,7,10,11,13,14,16,17,15,18,19,21,20/E:(2,3)(5,6)(9,10)(11,12)/rA:34nCCCCCCCCCCCCCCCCCCCOClHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;s4;;s6d7;s5d13s14;d8s9;s10d11;d12s13;s16s17;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-5.2081,5.7631,0;-4.3399,5.2668,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-5.2096,6.7683,0;-3.4746,6.7708,0;-2.6071,5.2656,0;-3.4731,5.7656,0;0,2.0104,0;-.866,4.2604,0;-4.3428,7.2772,0;0,3.7604,0;.866,4.2604,0;-4.3443,8.2772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6404,5.5118,0;-4.3392,4.7668,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-5.6437,7.0164,0;-3.0412,7.0201,0;
Duplicates	CHEMBL5194788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194788.sdf