CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36629 (11916)

Formula C₈H₆N₂

MW 130.15

InChIKey HCMMECMKVPHMDE-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 61.8943

PM7_Total_Energy_ev -1435.17392

PM7_Electronic_Energy_ev -6947.43293

PM7_Dipole_Debye 1.89603

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 158.15

PM7_COSMO_Volue_cubic_ang 156.49

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.549

PM7_Electronigativity_ev 5.549

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.7651505258009292

OPENEYE_Name 2,7-naphthyridine

SMILES c1cncc2c1ccnc2

Canonical_SMILES n1ccc2c(c1)cncc2

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

InChI_3D 1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(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)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s1;s2;s3;s4;s5;s6;/rC:;1.7332,-.006,0;-.8707,.4993,0;2.6098,.492,0;0,2.0178,0;1.7418,2.0118,0;.8664,.4993,0;.8707,1.5082,0;-.8707,1.5082,0;2.6141,1.5007,0;.0005,-.5,0;1.7304,-.506,0;-1.3033,.2487,0;3.0414,.2396,0;0,2.5178,0;1.7433,2.5118,0;

Duplicates ChEBI36629

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	HCMMECMKVPHMDE-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	61.8943
PM7_Total_Energy_ev	-1435.17392
PM7_Electronic_Energy_ev	-6947.43293
PM7_Dipole_Debye	1.89603
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	158.15
PM7_COSMO_Volue_cubic_ang	156.49
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.549
PM7_Electronigativity_ev	5.549
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.7651505258009292
OPENEYE_Name	2,7-naphthyridine
SMILES	c1cncc2c1ccnc2
Canonical_SMILES	n1ccc2c(c1)cncc2
InChI	1/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H
InChI_3D	1S/C8H6N2/c1-3-9-5-8-6-10-4-2-7(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)(9,10)/rA:16nCCCCCCCCNNHHHHHH/rB:;d1;d2;;;s1s2;s5s6d7;s3d5;s4d6;s1;s2;s3;s4;s5;s6;/rC:;1.7332,-.006,0;-.8707,.4993,0;2.6098,.492,0;0,2.0178,0;1.7418,2.0118,0;.8664,.4993,0;.8707,1.5082,0;-.8707,1.5082,0;2.6141,1.5007,0;.0005,-.5,0;1.7304,-.506,0;-1.3033,.2487,0;3.0414,.2396,0;0,2.5178,0;1.7433,2.5118,0;
Duplicates	ChEBI36629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36629.sdf