CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12792 (10571)

Formula C₁₈H₁₂Cl₂N₂O

MW 343.21

InChIKey WYEMLYFITZORAB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.5

logP 5.3807

PSA 41.99

MR 93.9072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.37048

PM7_Total_Energy_ev -3573.90903

PM7_Electronic_Energy_ev -25809.90399

PM7_Dipole_Debye 2.48482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.122

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 326.84

PM7_COSMO_Volue_cubic_ang 380.83

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.122

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.401222546284555

OPENEYE_Name 2-chloro-~{N}-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

SMILES c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl

Canonical_SMILES Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl

InChI 1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)/f/h22H

InChI_3D 1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,16,13,14,15,17,18,22,23,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;s1;;;d3;s2;d5;s6;s3;s5d6;d4s12;s7;d8s13;s9d10;d14;s14;d11s17;s15s18;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;-.8675,.4975,0;5.2088,-.014,0;3.4814,2.7412,0;5.2164,2.7336,0;;3.4693,-1.0114,0;3.4858,3.7464,0;5.2208,3.7387,0;-.8675,1.5027,0;4.3467,2.2399,0;4.339,.4899,0;.8675,.4975,0;3.4648,-.0063,0;4.3556,4.2503,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.36,5.2502,0;1.735,2.0001,0;5.6371,-1.2646,0;4.3391,-2.0153,0;-1.3001,.2469,0;5.6425,.2348,0;3.0477,2.4925,0;5.6479,2.481,0;0,-.5,0;3.0367,-1.2621,0;3.0532,3.997,0;5.6556,3.9856,0;-1.3012,1.7514,0;2.6003,.995,0;

Duplicates DB12792

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.sdf

Formula	C₁₈H₁₂Cl₂N₂O
MW	343.21
InChIKey	WYEMLYFITZORAB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.5
logP	5.3807
PSA	41.99
MR	93.9072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.37048
PM7_Total_Energy_ev	-3573.90903
PM7_Electronic_Energy_ev	-25809.90399
PM7_Dipole_Debye	2.48482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.122
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	326.84
PM7_COSMO_Volue_cubic_ang	380.83
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.122
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.401222546284555
OPENEYE_Name	2-chloro-~{N}-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
Canonical_SMILES	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl
InChI	1/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)/f/h22H
InChI_3D	1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,11,12,16,13,14,15,17,18,22,23,19,20,21/E:(7,8)(9,10)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHH/rB:d1;;s1;;;d3;s2;d5;s6;s3;s5d6;d4s12;s7;d8s13;s9d10;d14;s14;d11s17;s15s18;d18;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;/rC:5.2044,-1.014,0;4.3391,-1.5153,0;-.8675,.4975,0;5.2088,-.014,0;3.4814,2.7412,0;5.2164,2.7336,0;;3.4693,-1.0114,0;3.4858,3.7464,0;5.2208,3.7387,0;-.8675,1.5027,0;4.3467,2.2399,0;4.339,.4899,0;.8675,.4975,0;3.4648,-.0063,0;4.3556,4.2503,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;4.36,5.2502,0;1.735,2.0001,0;5.6371,-1.2646,0;4.3391,-2.0153,0;-1.3001,.2469,0;5.6425,.2348,0;3.0477,2.4925,0;5.6479,2.481,0;0,-.5,0;3.0367,-1.2621,0;3.0532,3.997,0;5.6556,3.9856,0;-1.3012,1.7514,0;2.6003,.995,0;
Duplicates	DB12792
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12792.sdf