CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38890_t1 (12539)

Formula C₈H₆N₂O

MW 146.15

InChIKey FFRYUAVNPBUEIC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 0.9231

PSA 45.75

MR 42.3637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.57232

PM7_Total_Energy_ev -1730.93994

PM7_Electronic_Energy_ev -8423.15179

PM7_Dipole_Debye 4.05937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 168.44

PM7_COSMO_Volue_cubic_ang 166.11

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 3.4245923913043477

OPENEYE_Name 1~{H}-quinoxalin-2-one

SMILES c1ccc2c(c1)ncc(=O)[nH]2

Canonical_SMILES O=c1cnc2c([nH]1)cccc2

InChI 1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h10H

InChI_3D 1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7s8;d8;s1;s2;s3;s4;s5;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;2.5999,2.0124,0;

Duplicates ChEBI38890_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	FFRYUAVNPBUEIC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	0.9231
PSA	45.75
MR	42.3637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.57232
PM7_Total_Energy_ev	-1730.93994
PM7_Electronic_Energy_ev	-8423.15179
PM7_Dipole_Debye	4.05937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	168.44
PM7_COSMO_Volue_cubic_ang	166.11
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	3.4245923913043477
OPENEYE_Name	1~{H}-quinoxalin-2-one
SMILES	c1ccc2c(c1)ncc(=O)[nH]2
Canonical_SMILES	O=c1cnc2c([nH]1)cccc2
InChI	1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h10H
InChI_3D	1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/F:m/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5s6;s7s8;d8;s1;s2;s3;s4;s5;s10;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;2.5999,2.0124,0;
Duplicates	ChEBI38890_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t1.sdf