CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101298_t0 (1382)

Formula C₁₀H₇ClN₂O₂

MW 222.63

InChIKey XBTKRZHYEMVQOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.6579

PSA 65.45

MR 58.4802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.17701

PM7_Total_Energy_ev -2549.14208

PM7_Electronic_Energy_ev -14012.11666

PM7_Dipole_Debye 7.92539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 227.04

PM7_COSMO_Volue_cubic_ang 240.47

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.9981362627607635

OPENEYE_Name 3-(4-chlorophenyl)-4-nitro-1~{H}-pyrrole

SMILES c1cc(ccc1c2c[nH]cc2[N+](=O)[O-])Cl

Canonical_SMILES Clc1ccc(cc1)c1c[nH]cc1[N](=O)O

InChI 1/C10H7ClN2O2/c11-8-3-1-7(2-4-8)9-5-12-6-10(9)13(14)15/h1-6,12H

InChI_3D 1S/C10H8ClN2O2/c11-8-3-1-7(2-4-8)9-5-12-6-10(9)13(14)15/h1-6,12H,(H,14,15)

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9,15,11,12,13,14/E:(1,2)(3,4)(14,15)/CRV:13.5/rA:22nCCCCCCCCCCNN+O-OClHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s5s6;s9;s12;d12;s10;s1;s2;s3;s4;s5;s6;s11;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.2143,-3.0393,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-2.8031,-3.8476,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;

Duplicates CHEMBL101298_t0;CHEMBL101298_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.sdf

Formula	C₁₀H₇ClN₂O₂
MW	222.63
InChIKey	XBTKRZHYEMVQOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.6579
PSA	65.45
MR	58.4802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.17701
PM7_Total_Energy_ev	-2549.14208
PM7_Electronic_Energy_ev	-14012.11666
PM7_Dipole_Debye	7.92539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	227.04
PM7_COSMO_Volue_cubic_ang	240.47
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.9981362627607635
OPENEYE_Name	3-(4-chlorophenyl)-4-nitro-1~{H}-pyrrole
SMILES	c1cc(ccc1c2c[nH]cc2[N+](=O)[O-])Cl
Canonical_SMILES	Clc1ccc(cc1)c1c[nH]cc1[N](=O)O
InChI	1/C10H7ClN2O2/c11-8-3-1-7(2-4-8)9-5-12-6-10(9)13(14)15/h1-6,12H
InChI_3D	1S/C10H8ClN2O2/c11-8-3-1-7(2-4-8)9-5-12-6-10(9)13(14)15/h1-6,12H,(H,14,15)
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9,15,11,12,13,14/E:(1,2)(3,4)(14,15)/CRV:13.5/rA:22nCCCCCCCCCCNN+O-OClHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s5s6;s9;s12;d12;s10;s1;s2;s3;s4;s5;s6;s11;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.2143,-3.0393,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-2.8031,-3.8476,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
Duplicates	CHEMBL101298_t0;CHEMBL101298_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101298_t0.sdf