CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101307 (1392)

Formula C₁₁H₉ClN₂O

MW 220.66

InChIKey NFKYXUDTFXUQQA-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.1343

PSA 58.88

MR 59.3336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.00118

PM7_Total_Energy_ev -2407.03106

PM7_Electronic_Energy_ev -13765.90011

PM7_Dipole_Debye 8.54996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 232.4

PM7_COSMO_Volue_cubic_ang 245.93

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 2.384500195290704

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

SMILES c1cc(ccc1c2c[nH]cc2C(=O)N)Cl

Canonical_SMILES Clc1ccc(cc1)c1c[nH]cc1C(=O)N

InChI 1/C11H9ClN2O/c12-8-3-1-7(2-4-8)9-5-14-6-10(9)11(13)15/h1-6,14H,(H2,13,15)/f/h13H2

InChI_3D 1S/C11H9ClN2O/c12-8-3-1-7(2-4-8)9-5-14-6-10(9)11(13)15/h1-6,14H,(H2,13,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,15,13,12,14/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCCCCNNOClHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s9;s5s6;s11;d11;s10;s1;s2;s3;s4;s5;s6;s12;s13;s13;/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;1.5883,-.8097,0;.5008,1.5426,0;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;2.7869,-.2499,0;2.8764,-1.1113,0;

Duplicates CHEMBL101307

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.sdf

Formula	C₁₁H₉ClN₂O
MW	220.66
InChIKey	NFKYXUDTFXUQQA-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.1343
PSA	58.88
MR	59.3336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.00118
PM7_Total_Energy_ev	-2407.03106
PM7_Electronic_Energy_ev	-13765.90011
PM7_Dipole_Debye	8.54996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	232.4
PM7_COSMO_Volue_cubic_ang	245.93
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	2.384500195290704
OPENEYE_Name	4-(4-chlorophenyl)-1~{H}-pyrrole-3-carboxamide
SMILES	c1cc(ccc1c2c[nH]cc2C(=O)N)Cl
Canonical_SMILES	Clc1ccc(cc1)c1c[nH]cc1C(=O)N
InChI	1/C11H9ClN2O/c12-8-3-1-7(2-4-8)9-5-14-6-10(9)11(13)15/h1-6,14H,(H2,13,15)/f/h13H2
InChI_3D	1S/C11H9ClN2O/c12-8-3-1-7(2-4-8)9-5-14-6-10(9)11(13)15/h1-6,14H,(H2,13,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,15,13,12,14/E:(1,2)(3,4)/F:m/E:m/rA:24nCCCCCCCCCCCNNOClHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s7;d6s8;s3d4;s9;s5s6;s11;d11;s10;s1;s2;s3;s4;s5;s6;s12;s13;s13;/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;1.5883,-.8097,0;.5008,1.5426,0;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;2.7869,-.2499,0;2.8764,-1.1113,0;
Duplicates	CHEMBL101307
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101307.sdf