CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36626 (11913)

Formula C₈H₆N₂

MW 130.15

InChIKey MXBVNILGVJVVMH-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 1.29

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.04583

PM7_Total_Energy_ev -1434.99328

PM7_Electronic_Energy_ev -6956.38458

PM7_Dipole_Debye 4.2775

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 157.86

PM7_COSMO_Volue_cubic_ang 154.79

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.5675

PM7_Electronigativity_ev 5.5675

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.787981944274716

OPENEYE_Name 1,7-naphthyridine

SMILES c1cc2ccncc2nc1

Canonical_SMILES c1cnc2c(c1)ccnc2

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

InChI_3D 1S/C8H6N2/c1-2-7-3-5-9-6-8(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;;s2s3;s6d7;s5d6;d4s8;s1;s2;s3;s4;s5;s6;/rC:;-.8766,-.498,0;-2.6098,-.492,0;.0043,1.0087,0;-3.4805,.0073,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-.868,1.5198,0;.4316,-.2524,0;-.8794,-.998,0;-2.6093,-.992,0;.4386,1.2564,0;-3.9131,-.2433,0;-2.6098,2.0258,0;

Duplicates ChEBI36626

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	MXBVNILGVJVVMH-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	1.29
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.04583
PM7_Total_Energy_ev	-1434.99328
PM7_Electronic_Energy_ev	-6956.38458
PM7_Dipole_Debye	4.2775
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	157.86
PM7_COSMO_Volue_cubic_ang	154.79
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.5675
PM7_Electronigativity_ev	5.5675
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.787981944274716
OPENEYE_Name	1,7-naphthyridine
SMILES	c1cc2ccncc2nc1
Canonical_SMILES	c1cnc2c(c1)ccnc2
InChI	1/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H
InChI_3D	1S/C8H6N2/c1-2-7-3-5-9-6-8(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;;s2s3;s6d7;s5d6;d4s8;s1;s2;s3;s4;s5;s6;/rC:;-.8766,-.498,0;-2.6098,-.492,0;.0043,1.0087,0;-3.4805,.0073,0;-2.6098,1.5258,0;-1.7434,.0073,0;-1.7391,1.0162,0;-3.4805,1.0162,0;-.868,1.5198,0;.4316,-.2524,0;-.8794,-.998,0;-2.6093,-.992,0;.4386,1.2564,0;-3.9131,-.2433,0;-2.6098,2.0258,0;
Duplicates	ChEBI36626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36626.sdf