CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181271 (96883)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey HZMKSGSOBKQGJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.8065

PSA 52.08

MR 55.6245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.50274

PM7_Total_Energy_ev -2448.00497

PM7_Electronic_Energy_ev -13913.37975

PM7_Dipole_Debye 3.21876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -1.818

PM7_COSMO_Area_square_ang 231.88

PM7_COSMO_Volue_cubic_ang 233.17

PM7_Electron_Affinity_ev 1.818

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.8205

PM7_Electronigativity_ev 5.8205

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 4.232132448469707

OPENEYE_Name ethyl quinoxaline-2-carboxylate

SMILES c1ccc2c(c1)ncc(n2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cnc2c(n1)cccc2

InChI 1/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3

InChI_3D 1S/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;s10;d5s6;s7d8;d9;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6085,-3.5034,0;3.4746,-3.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;4.3407,-2.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;2.8584,-3.9364,0;2.3585,-3.0704,0;2.1754,-3.7533,0;3.2246,-2.5705,0;3.7245,-3.4365,0;

Duplicates ChEBI181271

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	HZMKSGSOBKQGJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.8065
PSA	52.08
MR	55.6245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.50274
PM7_Total_Energy_ev	-2448.00497
PM7_Electronic_Energy_ev	-13913.37975
PM7_Dipole_Debye	3.21876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-1.818
PM7_COSMO_Area_square_ang	231.88
PM7_COSMO_Volue_cubic_ang	233.17
PM7_Electron_Affinity_ev	1.818
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.8205
PM7_Electronigativity_ev	5.8205
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	4.232132448469707
OPENEYE_Name	ethyl quinoxaline-2-carboxylate
SMILES	c1ccc2c(c1)ncc(n2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnc2c(n1)cccc2
InChI	1/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3
InChI_3D	1S/C11H10N2O2/c1-2-15-11(14)10-7-12-8-5-3-4-6-9(8)13-10/h3-7H,2H2,1H3
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13,14,15/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;s10;d5s6;s7d8;d9;s9s11;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6085,-3.5034,0;3.4746,-3.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;4.3407,-2.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;2.8584,-3.9364,0;2.3585,-3.0704,0;2.1754,-3.7533,0;3.2246,-2.5705,0;3.7245,-3.4365,0;
Duplicates	ChEBI181271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181271.sdf