CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189519_t0 (2531608)

Formula C₁₂H₈ClN₃O₃

MW 277.67

InChIKey ZWFKCRUSJUEPSG-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 3.3831

PSA 91.65

MR 70.7027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.76506

PM7_Total_Energy_ev -3289.9048

PM7_Electronic_Energy_ev -19519.59575

PM7_Dipole_Debye 3.959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.044

PM7_LUMO_Energy_ev -1.788

PM7_COSMO_Area_square_ang 274.42

PM7_COSMO_Volue_cubic_ang 291.42

PM7_Electron_Affinity_ev 1.788

PM7_Ionization_Energy_ev 10.044

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -5.916

PM7_Electronigativity_ev 5.916

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 4.2392267441860465

OPENEYE_Name ~{N}-(2-chloro-4-nitro-phenyl)pyridine-4-carboxamide

SMILES c1cc(cc(c1NC(=O)c2ccncc2)Cl)[N+](=O)[O-]

Canonical_SMILES Clc1cc(ccc1NC(=O)c1ccncc1)[N](=O)O

InChI 1/C12H8ClN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-12(17)8-3-5-14-6-4-8/h1-7H,(H,15,17)/f/h15H

InChI_3D 1S/C12H9ClN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-12(17)8-3-5-14-6-4-8/h1-7H,(H,15,17)(H,18,19)

AuxInfo 1/1/N:2,1,3,4,6,7,5,8,10,11,9,12,19,13,14,15,17,16,18/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:16.5/rA:27nCCCCCCCCCCCCNNN+O-OOClHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1;s2d5;s5d9;s8;s6d7;s9s12;s10;s15;d12;d15;s11;s1;s2;s3;s4;s5;s6;s7;s14;/rC:-.006,-3,0;-.006,-4.0001,0;-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.8571,-4.5051,0;1.738,-3,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.8527,-5.5051,0;1.7165,-6.0089,0;-.866,-1.5,0;-.0155,-6.0013,0;2.6055,-2.5026,0;-.4386,-2.7494,0;-.4398,-4.2488,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,-4.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;

Duplicates CHEMBL5189519_t0;CHEMBL5189519_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.sdf

Formula	C₁₂H₈ClN₃O₃
MW	277.67
InChIKey	ZWFKCRUSJUEPSG-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	3.3831
PSA	91.65
MR	70.7027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.76506
PM7_Total_Energy_ev	-3289.9048
PM7_Electronic_Energy_ev	-19519.59575
PM7_Dipole_Debye	3.959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.044
PM7_LUMO_Energy_ev	-1.788
PM7_COSMO_Area_square_ang	274.42
PM7_COSMO_Volue_cubic_ang	291.42
PM7_Electron_Affinity_ev	1.788
PM7_Ionization_Energy_ev	10.044
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-5.916
PM7_Electronigativity_ev	5.916
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	4.2392267441860465
OPENEYE_Name	~{N}-(2-chloro-4-nitro-phenyl)pyridine-4-carboxamide
SMILES	c1cc(cc(c1NC(=O)c2ccncc2)Cl)[N+](=O)[O-]
Canonical_SMILES	Clc1cc(ccc1NC(=O)c1ccncc1)[N](=O)O
InChI	1/C12H8ClN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-12(17)8-3-5-14-6-4-8/h1-7H,(H,15,17)/f/h15H
InChI_3D	1S/C12H9ClN3O3/c13-10-7-9(16(18)19)1-2-11(10)15-12(17)8-3-5-14-6-4-8/h1-7H,(H,15,17)(H,18,19)
AuxInfo	1/1/N:2,1,3,4,6,7,5,8,10,11,9,12,19,13,14,15,17,16,18/E:(3,4)(5,6)(18,19)/F:m/E:m/CRV:16.5/rA:27nCCCCCCCCCCCCNNN+O-OOClHHHHHHHH/rB:d1;;;;d3;s4;s3d4;s1;s2d5;s5d9;s8;s6d7;s9s12;s10;s15;d12;d15;s11;s1;s2;s3;s4;s5;s6;s7;s14;/rC:-.006,-3,0;-.006,-4.0001,0;-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0051,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.5,0;.8571,-4.5051,0;1.738,-3,0;0,-1,0;0,2.0104,0;.866,-1.5,0;.8527,-5.5051,0;1.7165,-6.0089,0;-.866,-1.5,0;-.0155,-6.0013,0;2.6055,-2.5026,0;-.4386,-2.7494,0;-.4398,-4.2488,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,-4.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;
Duplicates	CHEMBL5189519_t0;CHEMBL5189519_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189519_t0.sdf