CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36627 (11914)

Formula C₈H₆N₂

MW 130.15

InChIKey VSOSXKMEQPYESP-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 1.09

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.73162

PM7_Total_Energy_ev -1435.0509

PM7_Electronic_Energy_ev -6965.36722

PM7_Dipole_Debye 2.85851

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.434

PM7_COSMO_Area_square_ang 157.9

PM7_COSMO_Volue_cubic_ang 154.57

PM7_Electron_Affinity_ev 1.434

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.5805

PM7_Electronigativity_ev 5.5805

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.755212860243579

OPENEYE_Name 1,6-naphthyridine

SMILES c1cc2cnccc2nc1

Canonical_SMILES c1cnc2c(c1)cncc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:16nCCCCCCCCNNHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;s1;s2;s3;s4;s5;s6;/rC:;-.8766,-.498,0;-2.6098,1.5258,0;.0043,1.0087,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,.0073,0;-.868,1.5198,0;.4316,-.2524,0;-.8794,-.998,0;-2.6098,2.0258,0;.4386,1.2564,0;-3.9143,1.2649,0;-2.6093,-.992,0;

Duplicates ChEBI36627

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	VSOSXKMEQPYESP-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	1.09
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.73162
PM7_Total_Energy_ev	-1435.0509
PM7_Electronic_Energy_ev	-6965.36722
PM7_Dipole_Debye	2.85851
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.434
PM7_COSMO_Area_square_ang	157.9
PM7_COSMO_Volue_cubic_ang	154.57
PM7_Electron_Affinity_ev	1.434
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.5805
PM7_Electronigativity_ev	5.5805
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.755212860243579
OPENEYE_Name	1,6-naphthyridine
SMILES	c1cc2cnccc2nc1
Canonical_SMILES	c1cnc2c(c1)cncc2
InChI	1/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H
InChI_3D	1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:16nCCCCCCCCNNHHHHHH/rB:d1;;s1;d3;;s2s6;s3d7;s5d6;d4s8;s1;s2;s3;s4;s5;s6;/rC:;-.8766,-.498,0;-2.6098,1.5258,0;.0043,1.0087,0;-3.4805,1.0162,0;-2.6098,-.492,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,.0073,0;-.868,1.5198,0;.4316,-.2524,0;-.8794,-.998,0;-2.6098,2.0258,0;.4386,1.2564,0;-3.9143,1.2649,0;-2.6093,-.992,0;
Duplicates	ChEBI36627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36627.sdf