CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194813 (107998)

Formula C₉H₈N₂

MW 144.18

InChIKey SPFWVEKHAJYTGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.8723

PSA 17.82

MR 43.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.01331

PM7_Total_Energy_ev -1584.5545

PM7_Electronic_Energy_ev -8172.76997

PM7_Dipole_Debye 2.31944

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 178.65

PM7_COSMO_Volue_cubic_ang 177.77

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.9907339900011904

OPENEYE_Name 3-pyrrol-1-ylpyridine

SMILES c1cc(cnc1)n2cccc2

Canonical_SMILES c1ccc(cn1)n1cccc1

InChI 1/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H

InChI_3D 1S/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H

AuxInfo 1/0/N:2,3,1,4,5,7,8,6,9,10,11/E:(1,2)(6,7)/rA:19nCCCCCCCCCNNHHHHHHHH/rB:;s2;d1;s1;;d2;d3;s4d6;d5s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;2.8147,-1.212,0;3.3181,-.3462,0;;-.8675,1.5027,0;.8675,1.5027,0;1.8378,-.9986,0;2.6519,.4018,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;3.0161,-1.6696,0;3.8155,-.296,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4654,-1.3322,0;2.758,.8904,0;

Duplicates ChEBI194813

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	SPFWVEKHAJYTGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.8723
PSA	17.82
MR	43.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.01331
PM7_Total_Energy_ev	-1584.5545
PM7_Electronic_Energy_ev	-8172.76997
PM7_Dipole_Debye	2.31944
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	178.65
PM7_COSMO_Volue_cubic_ang	177.77
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.9907339900011904
OPENEYE_Name	3-pyrrol-1-ylpyridine
SMILES	c1cc(cnc1)n2cccc2
Canonical_SMILES	c1ccc(cn1)n1cccc1
InChI	1/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H
InChI_3D	1S/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H
AuxInfo	1/0/N:2,3,1,4,5,7,8,6,9,10,11/E:(1,2)(6,7)/rA:19nCCCCCCCCCNNHHHHHHHH/rB:;s2;d1;s1;;d2;d3;s4d6;d5s6;s7s8s9;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;2.8147,-1.212,0;3.3181,-.3462,0;;-.8675,1.5027,0;.8675,1.5027,0;1.8378,-.9986,0;2.6519,.4018,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;3.0161,-1.6696,0;3.8155,-.296,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4654,-1.3322,0;2.758,.8904,0;
Duplicates	ChEBI194813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194813.sdf