CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08784 (8417)

Formula C₁₂H₉ClN₂O₂

MW 248.67

InChIKey YEXIXVLEDGNAKM-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 3.2498

PSA 62.22

MR 65.75

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.55791

PM7_Total_Energy_ev -2825.1744

PM7_Electronic_Energy_ev -16613.01782

PM7_Dipole_Debye 4.92791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 256.72

PM7_COSMO_Volue_cubic_ang 270.59

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.277526175213675

OPENEYE_Name 2-(4-chloroanilino)pyridine-3-carboxylic acid

SMILES c1cc(c(nc1)Nc2ccc(cc2)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)Nc1ncccc1C(=O)O

InChI 1/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)/f/h15-16H

InChI_3D 1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)

AuxInfo 1/1/N:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,15,16/E:(3,4)(5,6)(16,17)/F:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,16,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d7s11;s9s11;d12;s12;s10;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:-.8675,.4975,0;;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;1.7468,6.0105,0;-1.3001,.2469,0;0,-.5,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.164,-1.2544,0;

Duplicates DB08784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.sdf

Formula	C₁₂H₉ClN₂O₂
MW	248.67
InChIKey	YEXIXVLEDGNAKM-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	3.2498
PSA	62.22
MR	65.75
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.55791
PM7_Total_Energy_ev	-2825.1744
PM7_Electronic_Energy_ev	-16613.01782
PM7_Dipole_Debye	4.92791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	256.72
PM7_COSMO_Volue_cubic_ang	270.59
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.277526175213675
OPENEYE_Name	2-(4-chloroanilino)pyridine-3-carboxylic acid
SMILES	c1cc(c(nc1)Nc2ccc(cc2)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)Nc1ncccc1C(=O)O
InChI	1/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)/f/h15-16H
InChI_3D	1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
AuxInfo	1/1/N:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,15,16/E:(3,4)(5,6)(16,17)/F:1,2,5,6,3,4,7,10,9,8,11,12,17,13,14,16,15/E:(3,4)(5,6)/rA:26nCCCCCCCCCCCCNNOOClHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;d7s11;s9s11;d12;s12;s10;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:-.8675,.4975,0;;2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;-.8675,1.5027,0;.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;1.7328,-.0038,0;0,2.0104,0;1.735,2.0001,0;2.5995,.495,0;1.7313,-1.0038,0;1.7468,6.0105,0;-1.3001,.2469,0;0,-.5,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;-1.3012,1.7514,0;2.1673,1.7489,0;2.164,-1.2544,0;
Duplicates	DB08784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08784.sdf