CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194955 (2537615)

Formula C₁₀H₁₀N₂O

MW 174.2

InChIKey GYAWPCDVXKFLSF-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

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 1.54

logP 1.5399

PSA 45.75

MR 52.2957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.62257

PM7_Total_Energy_ev -2031.23755

PM7_Electronic_Energy_ev -11257.77943

PM7_Dipole_Debye 3.56173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 205.28

PM7_COSMO_Volue_cubic_ang 209.03

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.097919617607279

OPENEYE_Name 3,6-dimethyl-1~{H}-quinoxalin-2-one

SMILES c1cc2c(cc1C)nc(c(=O)[nH]2)C

Canonical_SMILES Cc1ccc2c(c1)nc(c(=O)[nH]2)C

InChI 1/C10H10N2O/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8/h3-5H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10N2O/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8/h3-5H,1-2H3,(H,12,13)

AuxInfo 1/1/N:9,10,1,2,3,4,7,6,5,8,11,12,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s4;s7;s5d7;s6s8;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.5908,-1.0706,0;4.0907,-1.9366,0;4.7737,-1.7537,0;2.5999,1.0067,0;

Duplicates CHEMBL5194955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.sdf

Formula	C₁₀H₁₀N₂O
MW	174.2
InChIKey	GYAWPCDVXKFLSF-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
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	1.54
logP	1.5399
PSA	45.75
MR	52.2957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.62257
PM7_Total_Energy_ev	-2031.23755
PM7_Electronic_Energy_ev	-11257.77943
PM7_Dipole_Debye	3.56173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	205.28
PM7_COSMO_Volue_cubic_ang	209.03
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.097919617607279
OPENEYE_Name	3,6-dimethyl-1~{H}-quinoxalin-2-one
SMILES	c1cc2c(cc1C)nc(c(=O)[nH]2)C
Canonical_SMILES	Cc1ccc2c(c1)nc(c(=O)[nH]2)C
InChI	1/C10H10N2O/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8/h3-5H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10N2O/c1-6-3-4-8-9(5-6)11-7(2)10(13)12-8/h3-5H,1-2H3,(H,12,13)
AuxInfo	1/1/N:9,10,1,2,3,4,7,6,5,8,11,12,13/F:m/rA:23nCCCCCCCCCCNNOHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s4;s7;s5d7;s6s8;d8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s12;/rC:;.8679,.5078,0;.8679,-1.5035,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;4.5908,-1.0706,0;4.0907,-1.9366,0;4.7737,-1.7537,0;2.5999,1.0067,0;
Duplicates	CHEMBL5194955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194955.sdf