CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190596 (104534)

Formula C₁₅H₁₁Cl₂NO₂

MW 308.16

InChIKey KRWXNCATVIUAPB-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.997

PSA 46.17

MR 79.1737

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.48606

PM7_Total_Energy_ev -3301.26849

PM7_Electronic_Energy_ev -20250.68332

PM7_Dipole_Debye 2.06807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.979

PM7_LUMO_Energy_ev -1.357

PM7_COSMO_Area_square_ang 316.28

PM7_COSMO_Volue_cubic_ang 336.84

PM7_Electron_Affinity_ev 1.357

PM7_Ionization_Energy_ev 9.979

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -5.668

PM7_Electronigativity_ev 5.668

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 3.726075620505683

OPENEYE_Name 4-chloro-~{N}-[2-(4-chlorophenyl)-2-oxo-ethyl]benzamide

SMILES c1cc(ccc1C(=O)CNC(=O)c2ccc(cc2)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)NCC(=O)c1ccc(cc1)Cl

InChI 1/C15H11Cl2NO2/c16-12-5-1-10(2-6-12)14(19)9-18-15(20)11-3-7-13(17)8-4-11/h1-8H,9H2,(H,18,20)/f/h18H

InChI_3D 1S/C15H11Cl2NO2/c16-12-5-1-10(2-6-12)14(19)9-18-15(20)11-3-7-13(17)8-4-11/h1-8H,9H2,(H,18,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,19,20,16,17,18/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-2.0001,0;4.3317,-3.5026,0;;3.4641,-2,0;0,2.0104,0;5.2052,-3.0052,0;0,-1,0;2.5981,-1.5,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;2.5981,-.5,0;0,3.0104,0;6.0712,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-1.7488,0;4.3303,-4.0026,0;1.116,-1.067,0;.616,-1.933,0;1.7321,-2.5,0;

Duplicates ChEBI190596

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.sdf

Formula	C₁₅H₁₁Cl₂NO₂
MW	308.16
InChIKey	KRWXNCATVIUAPB-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.997
PSA	46.17
MR	79.1737
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.48606
PM7_Total_Energy_ev	-3301.26849
PM7_Electronic_Energy_ev	-20250.68332
PM7_Dipole_Debye	2.06807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.979
PM7_LUMO_Energy_ev	-1.357
PM7_COSMO_Area_square_ang	316.28
PM7_COSMO_Volue_cubic_ang	336.84
PM7_Electron_Affinity_ev	1.357
PM7_Ionization_Energy_ev	9.979
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-5.668
PM7_Electronigativity_ev	5.668
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	3.726075620505683
OPENEYE_Name	4-chloro-~{N}-[2-(4-chlorophenyl)-2-oxo-ethyl]benzamide
SMILES	c1cc(ccc1C(=O)CNC(=O)c2ccc(cc2)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)NCC(=O)c1ccc(cc1)Cl
InChI	1/C15H11Cl2NO2/c16-12-5-1-10(2-6-12)14(19)9-18-15(20)11-3-7-13(17)8-4-11/h1-8H,9H2,(H,18,20)/f/h18H
InChI_3D	1S/C15H11Cl2NO2/c16-12-5-1-10(2-6-12)14(19)9-18-15(20)11-3-7-13(17)8-4-11/h1-8H,9H2,(H,18,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,15,9,10,11,12,13,14,19,20,16,17,18/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14s15;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;4.3287,-1.4975,0;3.4612,-3,0;-.8675,1.5027,0;.8675,1.5027,0;5.1992,-2.0001,0;4.3317,-3.5026,0;;3.4641,-2,0;0,2.0104,0;5.2052,-3.0052,0;0,-1,0;2.5981,-1.5,0;.866,-1.5,0;1.7321,-2,0;-.866,-1.5,0;2.5981,-.5,0;0,3.0104,0;6.0712,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;4.328,-.9975,0;3.0278,-3.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6315,-1.7488,0;4.3303,-4.0026,0;1.116,-1.067,0;.616,-1.933,0;1.7321,-2.5,0;
Duplicates	ChEBI190596
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190596.sdf