CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192772 (2535200)

Formula C₇H₆N₂

MW 118.14

InChIKey SRSKXJVMVSSSHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.84

logP 1.5629

PSA 28.68

MR 36.0937

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.29013

PM7_Total_Energy_ev -1312.41993

PM7_Electronic_Energy_ev -6116.35009

PM7_Dipole_Debye 4.51251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.936

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 147.71

PM7_COSMO_Volue_cubic_ang 141.5

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 8.936

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.599660446881264

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

SMILES c1cncc2c1[nH]cc2

Canonical_SMILES c1ncc2c(c1)[nH]cc2

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

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

AuxInfo 1/0/N:2,1,3,5,4,6,7,8,9/rA:15nCCCCCCCNNHHHHHH/rB:;d1;;d2;s2s4;s1d6;s3d4;s5s7;s1;s2;s3;s4;s5;s9;/rC:.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;2.8483,.7865,0;

Duplicates CHEMBL5192772

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.sdf

Formula	C₇H₆N₂
MW	118.14
InChIKey	SRSKXJVMVSSSHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.84
logP	1.5629
PSA	28.68
MR	36.0937
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.29013
PM7_Total_Energy_ev	-1312.41993
PM7_Electronic_Energy_ev	-6116.35009
PM7_Dipole_Debye	4.51251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.936
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	147.71
PM7_COSMO_Volue_cubic_ang	141.5
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	8.936
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.599660446881264
OPENEYE_Name	1~{H}-pyrrolo[3,2-c]pyridine
SMILES	c1cncc2c1[nH]cc2
Canonical_SMILES	c1ncc2c(c1)[nH]cc2
InChI	1/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
InChI_3D	1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H
AuxInfo	1/0/N:2,1,3,5,4,6,7,8,9/rA:15nCCCCCCCNNHHHHHH/rB:;d1;;d2;s2s4;s1d6;s3d4;s5s7;s1;s2;s3;s4;s5;s9;/rC:.868,.5079,0;2.6938,-1.3184,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;2.6938,.311,0;.868,1.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;2.8483,.7865,0;
Duplicates	CHEMBL5192772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192772.sdf