CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194888 (108077)

Formula C₉H₈N₂

MW 144.18

InChIKey OSRARURJYPOUOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

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 2.08

logP 1.9382

PSA 25.78

MR 44.504

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.69929

PM7_Total_Energy_ev -1585.00363

PM7_Electronic_Energy_ev -8241.42134

PM7_Dipole_Debye 1.49837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 177.05

PM7_COSMO_Volue_cubic_ang 176.72

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 3.6531103559070686

OPENEYE_Name 6-methylquinoxaline

SMILES c1cc2c(cc1C)nccn2

Canonical_SMILES Cc1ccc2c(c1)nccn2

InChI 1/C9H8N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-6H,1H3

InChI_3D 1S/C9H8N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-6H,1H3

AuxInfo 1/0/N:9,1,2,4,5,3,6,7,8,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;s4d7;s5d8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;

Duplicates ChEBI194888

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	OSRARURJYPOUOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
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	2.08
logP	1.9382
PSA	25.78
MR	44.504
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.69929
PM7_Total_Energy_ev	-1585.00363
PM7_Electronic_Energy_ev	-8241.42134
PM7_Dipole_Debye	1.49837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	177.05
PM7_COSMO_Volue_cubic_ang	176.72
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	3.6531103559070686
OPENEYE_Name	6-methylquinoxaline
SMILES	c1cc2c(cc1C)nccn2
Canonical_SMILES	Cc1ccc2c(c1)nccn2
InChI	1/C9H8N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-6H,1H3
InChI_3D	1S/C9H8N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-6H,1H3
AuxInfo	1/0/N:9,1,2,4,5,3,6,7,8,10,11/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;;;d4;s1d3;s2;s3s7;s6;s4d7;s5d8;s1;s2;s3;s4;s5;s9;s9;s9;/rC:;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8653,-1.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;
Duplicates	ChEBI194888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194888.sdf