CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36628 (11915)

Formula C₈H₆N₂

MW 130.15

InChIKey FLBAYUMRQUHISI-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 1.39

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.7562

PM7_Total_Energy_ev -1434.74637

PM7_Electronic_Energy_ev -6976.65481

PM7_Dipole_Debye 5.03531

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 157.84

PM7_COSMO_Volue_cubic_ang 154.38

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.672

PM7_Electronigativity_ev 5.672

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 3.7804446533490013

OPENEYE_Name 1,8-naphthyridine

SMILES c1cc2cccnc2nc1

Canonical_SMILES c1cnc2c(c1)cccn2

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

InChI_3D 1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/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;s1;s2;s3s4;d7;d5s8;d6s8;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;

Duplicates ChEBI36628

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	FLBAYUMRQUHISI-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	1.39
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.7562
PM7_Total_Energy_ev	-1434.74637
PM7_Electronic_Energy_ev	-6976.65481
PM7_Dipole_Debye	5.03531
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	157.84
PM7_COSMO_Volue_cubic_ang	154.38
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.672
PM7_Electronigativity_ev	5.672
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	3.7804446533490013
OPENEYE_Name	1,8-naphthyridine
SMILES	c1cc2cccnc2nc1
Canonical_SMILES	c1cnc2c(c1)cccn2
InChI	1/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H
InChI_3D	1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/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;s1;s2;s3s4;d7;d5s8;d6s8;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;
Duplicates	ChEBI36628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36628.sdf