CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38890_t0 (12538)

Formula C₈H₆N₂O

MW 146.15

InChIKey FFRYUAVNPBUEIC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.3354

PSA 46.01

MR 41.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.27927

PM7_Total_Energy_ev -1730.04408

PM7_Electronic_Energy_ev -8430.20225

PM7_Dipole_Debye 1.44448

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev -1.543

PM7_COSMO_Area_square_ang 168.16

PM7_COSMO_Volue_cubic_ang 165.89

PM7_Electron_Affinity_ev 1.543

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.5505

PM7_Electronigativity_ev 5.5505

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.8437991578290704

OPENEYE_Name quinoxalin-2-ol

SMILES c1ccc2c(c1)ncc(n2)O

Canonical_SMILES Oc1cnc2c(n1)cccc2

InChI 1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h11H

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;s7d8;s8;s1;s2;s3;s4;s5;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;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.7738,-1.2537,0;

Duplicates ChEBI38890_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	FFRYUAVNPBUEIC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.3354
PSA	46.01
MR	41.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.27927
PM7_Total_Energy_ev	-1730.04408
PM7_Electronic_Energy_ev	-8430.20225
PM7_Dipole_Debye	1.44448
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	-1.543
PM7_COSMO_Area_square_ang	168.16
PM7_COSMO_Volue_cubic_ang	165.89
PM7_Electron_Affinity_ev	1.543
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.5505
PM7_Electronigativity_ev	5.5505
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.8437991578290704
OPENEYE_Name	quinoxalin-2-ol
SMILES	c1ccc2c(c1)ncc(n2)O
Canonical_SMILES	Oc1cnc2c(n1)cccc2
InChI	1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h11H
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;s7d8;s8;s1;s2;s3;s4;s5;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;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;4.7738,-1.2537,0;
Duplicates	ChEBI38890_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38890_t0.sdf