CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109074 (9726)

Formula C₁₁H₉N

MW 155.2

InChIKey JVZRCNQLWOELDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.7486

PSA 12.89

MR 49.673

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.54525

PM7_Total_Energy_ev -1658.11106

PM7_Electronic_Energy_ev -8938.30259

PM7_Dipole_Debye 2.9079

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 193.88

PM7_COSMO_Volue_cubic_ang 197.16

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.8881761115954663

OPENEYE_Name 4-phenylpyridine

SMILES c1ccc(cc1)c2ccncc2

Canonical_SMILES c1ccc(cc1)c1ccncc1

InChI 1/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H

InChI_3D 1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates CHEMBL109074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.sdf

Formula	C₁₁H₉N
MW	155.2
InChIKey	JVZRCNQLWOELDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.7486
PSA	12.89
MR	49.673
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.54525
PM7_Total_Energy_ev	-1658.11106
PM7_Electronic_Energy_ev	-8938.30259
PM7_Dipole_Debye	2.9079
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	193.88
PM7_COSMO_Volue_cubic_ang	197.16
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.8881761115954663
OPENEYE_Name	4-phenylpyridine
SMILES	c1ccc(cc1)c2ccncc2
Canonical_SMILES	c1ccc(cc1)c1ccncc1
InChI	1/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
InChI_3D	1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCCCCCNHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	CHEMBL109074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109074.sdf