CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194830 (108015)

Formula C₇H₆N₂

MW 118.14

InChIKey MVXVYAKCVDQRLW-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.5629

PSA 28.68

MR 36.0937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.49687

PM7_Total_Energy_ev -1312.32512

PM7_Electronic_Energy_ev -6130.34967

PM7_Dipole_Debye 1.4055

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 147.62

PM7_COSMO_Volue_cubic_ang 140.11

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.547

PM7_Global_Hardness_ev 4.2735

PM7_Global_Softness_ev 0.234000234000234

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.068375

PM7_Electrophilicity_ev 2.634815754065754

OPENEYE_Name 1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1cc2cc[nH]c2nc1

Canonical_SMILES c1cnc2c(c1)cc[nH]2

InChI 1/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)/f/h9H

InChI_3D 1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5s7;s1;s2;s3;s4;s5;s9;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8483,-1.7939,0;

Duplicates ChEBI194830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	MVXVYAKCVDQRLW-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.5629
PSA	28.68
MR	36.0937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.49687
PM7_Total_Energy_ev	-1312.32512
PM7_Electronic_Energy_ev	-6130.34967
PM7_Dipole_Debye	1.4055
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	147.62
PM7_COSMO_Volue_cubic_ang	140.11
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.547
PM7_Global_Hardness_ev	4.2735
PM7_Global_Softness_ev	0.234000234000234
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.068375
PM7_Electrophilicity_ev	2.634815754065754
OPENEYE_Name	1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc2cc[nH]c2nc1
Canonical_SMILES	c1cnc2c(c1)cc[nH]2
InChI	1/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)/f/h9H
InChI_3D	1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:15nCCCCCCCNNHHHHHH/rB:d1;;s1;d3;s2s3;d6;d4s7;s5s7;s1;s2;s3;s4;s5;s9;/rC:;.868,.5079,0;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;.868,-1.5037,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8483,-1.7939,0;
Duplicates	ChEBI194830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194830.sdf