CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36625 (11912)

Formula C₈H₆N₂

MW 130.15

InChIKey VMLKTERJLVWEJJ-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 1.52

logP 1.6298

PSA 25.78

MR 39.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.62119

PM7_Total_Energy_ev -1434.92465

PM7_Electronic_Energy_ev -6974.38055

PM7_Dipole_Debye 0.00156

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 157.94

PM7_COSMO_Volue_cubic_ang 154.23

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 8.436

PM7_Global_Hardness_ev 4.218

PM7_Global_Softness_ev 0.2370791844476055

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -1.0545

PM7_Electrophilicity_ev 3.777385609293504

OPENEYE_Name 1,5-naphthyridine

SMILES c1cc2c(cccn2)nc1

Canonical_SMILES c1cnc2c(c1)nccc2

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

InChI_3D 1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/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;s1;s2;s3;s4d7;d5s8;d6s7;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-1.0162,0;.8707,.5096,0;2.6039,-1.5142,0;0,-1.0089,0;3.4848,-.0075,0;1.7414,0,0;1.7371,-1.0089,0;.8707,-1.5082,0;2.6125,.5036,0;-.4338,.2487,0;3.9121,-1.2686,0;.8707,1.0096,0;2.6011,-2.0142,0;-.4326,-1.2595,0;3.9191,.2402,0;

Duplicates ChEBI36625

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.sdf

Formula	C₈H₆N₂
MW	130.15
InChIKey	VMLKTERJLVWEJJ-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	1.52
logP	1.6298
PSA	25.78
MR	39.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.62119
PM7_Total_Energy_ev	-1434.92465
PM7_Electronic_Energy_ev	-6974.38055
PM7_Dipole_Debye	0.00156
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	157.94
PM7_COSMO_Volue_cubic_ang	154.23
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	8.436
PM7_Global_Hardness_ev	4.218
PM7_Global_Softness_ev	0.2370791844476055
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-1.0545
PM7_Electrophilicity_ev	3.777385609293504
OPENEYE_Name	1,5-naphthyridine
SMILES	c1cc2c(cccn2)nc1
Canonical_SMILES	c1cnc2c(c1)nccc2
InChI	1/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H
InChI_3D	1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/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;s1;s2;s3;s4d7;d5s8;d6s7;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-1.0162,0;.8707,.5096,0;2.6039,-1.5142,0;0,-1.0089,0;3.4848,-.0075,0;1.7414,0,0;1.7371,-1.0089,0;.8707,-1.5082,0;2.6125,.5036,0;-.4338,.2487,0;3.9121,-1.2686,0;.8707,1.0096,0;2.6011,-2.0142,0;-.4326,-1.2595,0;3.9191,.2402,0;
Duplicates	ChEBI36625
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36625.sdf