CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36630 (11917)

Formula C₈H₆N₂

MW 130.15

InChIKey SSNMISUJOQAFRR-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 0.86

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.06316

PM7_Total_Energy_ev -1435.12316

PM7_Electronic_Energy_ev -6947.53906

PM7_Dipole_Debye 0.00008

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -1.498

PM7_COSMO_Area_square_ang 158.01

PM7_COSMO_Volue_cubic_ang 156.31

PM7_Electron_Affinity_ev 1.498

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 3.790766072980017

OPENEYE_Name 2,6-naphthyridine

SMILES c1cncc2c1cncc2

Canonical_SMILES c1ncc2c(c1)cncc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s1;s2;s3;s4;s5;s6;/rC:;1.7332,-2.0238,0;-.8707,-.5096,0;2.6098,-1.5258,0;1.7418,-.006,0;0,-2.0178,0;.8707,-.5096,0;.8664,-1.5185,0;-.8707,-1.5185,0;2.6141,-.5171,0;0,.5,0;1.7304,-2.5238,0;-1.3045,-.2609,0;3.0414,-1.7782,0;1.7433,.494,0;.0005,-2.5178,0;

Duplicates ChEBI36630

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	SSNMISUJOQAFRR-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	0.86
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.06316
PM7_Total_Energy_ev	-1435.12316
PM7_Electronic_Energy_ev	-6947.53906
PM7_Dipole_Debye	0.00008
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-1.498
PM7_COSMO_Area_square_ang	158.01
PM7_COSMO_Volue_cubic_ang	156.31
PM7_Electron_Affinity_ev	1.498
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	3.790766072980017
OPENEYE_Name	2,6-naphthyridine
SMILES	c1cncc2c1cncc2
Canonical_SMILES	c1ncc2c(c1)cncc2
InChI	1/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H
InChI_3D	1S/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:;d1;d2;;;s1s5;s2s6d7;s3d6;s4d5;s1;s2;s3;s4;s5;s6;/rC:;1.7332,-2.0238,0;-.8707,-.5096,0;2.6098,-1.5258,0;1.7418,-.006,0;0,-2.0178,0;.8707,-.5096,0;.8664,-1.5185,0;-.8707,-1.5185,0;2.6141,-.5171,0;0,.5,0;1.7304,-2.5238,0;-1.3045,-.2609,0;3.0414,-1.7782,0;1.7433,.494,0;.0005,-2.5178,0;
Duplicates	ChEBI36630
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36630.sdf