CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110165_t0 (10975)

Formula C₁₂H₁₁N₅O₃

MW 273.25

InChIKey NYZSNSJFTMYHRW-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.3232

PSA 115.63

MR 70.8019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.17722

PM7_Total_Energy_ev -3437.354

PM7_Electronic_Energy_ev -22086.02485

PM7_Dipole_Debye 4.60154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 283.57

PM7_COSMO_Volue_cubic_ang 293.03

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.3849880541544994

OPENEYE_Name ethyl 8-amino-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate

SMILES c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)N

Canonical_SMILES CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(N)cc1

InChI 1/C12H11N5O3/c1-2-20-12(19)9-15-10-11(18)14-7-4-3-6(13)5-8(7)17(10)16-9/h3-5H,2,13H2,1H3,(H,14,18)/f/h18H

InChI_3D 1S/C12H11N5O3/c1-2-20-12(19)9-15-10-11(18)14-7-4-3-6(13)5-8(7)17(10)16-9/h3-5H,2,13H2,1H3,(H,14,18)

AuxInfo 1/1/N:11,12,2,1,3,6,4,5,8,7,9,10,17,15,13,14,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;s11;d7s8;d8;s4d9;s5s7s14;s6;d10;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s17;s17;s19;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;

Duplicates CHEMBL110165_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.sdf

Formula	C₁₂H₁₁N₅O₃
MW	273.25
InChIKey	NYZSNSJFTMYHRW-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.3232
PSA	115.63
MR	70.8019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.17722
PM7_Total_Energy_ev	-3437.354
PM7_Electronic_Energy_ev	-22086.02485
PM7_Dipole_Debye	4.60154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	283.57
PM7_COSMO_Volue_cubic_ang	293.03
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.3849880541544994
OPENEYE_Name	ethyl 8-amino-4-hydroxy-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)N
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(N)cc1
InChI	1/C12H11N5O3/c1-2-20-12(19)9-15-10-11(18)14-7-4-3-6(13)5-8(7)17(10)16-9/h3-5H,2,13H2,1H3,(H,14,18)/f/h18H
InChI_3D	1S/C12H11N5O3/c1-2-20-12(19)9-15-10-11(18)14-7-4-3-6(13)5-8(7)17(10)16-9/h3-5H,2,13H2,1H3,(H,14,18)
AuxInfo	1/1/N:11,12,2,1,3,6,4,5,8,7,9,10,17,15,13,14,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;s11;d7s8;d8;s4d9;s5s7s14;s6;d10;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s17;s17;s19;/rC:.8679,-.4978,0;;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4726,1.0054,0;3.817,2.5999,0;3.4748,.0022,0;4.3198,3.4643,0;4.8281,6.0608,0;4.3253,5.1964,0;4.224,1.6775,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;5.3198,3.4611,0;4.341,-.4975,0;3.8226,4.3319,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0134,0;4.3959,6.3122,0;5.2603,5.8094,0;5.0795,6.493,0;4.7575,4.945,0;3.8931,5.4477,0;-1.2998,1.2518,0;-.8689,2.0031,0;4.7739,-.2474,0;
Duplicates	CHEMBL110165_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110165_t0.sdf