CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195096 (108292)

Formula C₈H₇N₃

MW 145.16

InChIKey MSGRFBKVMUKEGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.7932

PSA 51.8

MR 43.9424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.59512

PM7_Total_Energy_ev -1634.81281

PM7_Electronic_Energy_ev -8311.13911

PM7_Dipole_Debye 3.13759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 171.91

PM7_COSMO_Volue_cubic_ang 170.39

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 3.32493415028279

OPENEYE_Name quinoxalin-6-amine

SMILES c1cc(cc2c1nccn2)N

Canonical_SMILES Nc1ccc2c(c1)nccn2

InChI 1/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2

InChI_3D 1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2

AuxInfo 1/0/N:2,1,4,5,3,8,6,7,11,9,10/rA:18nCCCCCCCCNNNHHHHHHH/rB:d1;;;d4;s1;s3s6;s2d3;s4d6;s5d7;s8;s1;s2;s3;s4;s5;s11;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;

Duplicates ChEBI195096

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.sdf

Formula	C₈H₇N₃
MW	145.16
InChIKey	MSGRFBKVMUKEGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.7932
PSA	51.8
MR	43.9424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.59512
PM7_Total_Energy_ev	-1634.81281
PM7_Electronic_Energy_ev	-8311.13911
PM7_Dipole_Debye	3.13759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	171.91
PM7_COSMO_Volue_cubic_ang	170.39
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	3.32493415028279
OPENEYE_Name	quinoxalin-6-amine
SMILES	c1cc(cc2c1nccn2)N
Canonical_SMILES	Nc1ccc2c(c1)nccn2
InChI	1/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2
InChI_3D	1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2
AuxInfo	1/0/N:2,1,4,5,3,8,6,7,11,9,10/rA:18nCCCCCCCCNNNHHHHHHH/rB:d1;;;d4;s1;s3s6;s2d3;s4d6;s5d7;s8;s1;s2;s3;s4;s5;s11;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;
Duplicates	ChEBI195096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195096.sdf