CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36617 (11905)

Formula C₈H₆N₂

MW 130.15

InChIKey WCZVZNOTHYJIEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.01192

PM7_Total_Energy_ev -1434.30137

PM7_Electronic_Energy_ev -6944.03627

PM7_Dipole_Debye 4.88578

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 158.13

PM7_COSMO_Volue_cubic_ang 155.24

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.617

PM7_Electronigativity_ev 5.617

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.991736968623482

OPENEYE_Name cinnoline

SMILES c1ccc2c(c1)ccnn2

Canonical_SMILES c1ccc2c(c1)nncc2

InChI 1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H

InChI_3D 1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:16nCCCCCCCCNNHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;

Duplicates ChEBI36617

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	WCZVZNOTHYJIEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.01192
PM7_Total_Energy_ev	-1434.30137
PM7_Electronic_Energy_ev	-6944.03627
PM7_Dipole_Debye	4.88578
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	158.13
PM7_COSMO_Volue_cubic_ang	155.24
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.617
PM7_Electronigativity_ev	5.617
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.991736968623482
OPENEYE_Name	cinnoline
SMILES	c1ccc2c(c1)ccnn2
Canonical_SMILES	c1ccc2c(c1)nncc2
InChI	1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H
InChI_3D	1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:16nCCCCCCCCNNHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s1;s2;s3;s4;s5;s6;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2478,0;
Duplicates	ChEBI36617
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36617.sdf