CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110139_t0 (10936)

Formula C₁₂H₉N₅O₅

MW 303.23

InChIKey JIMCTXMCYBKBFL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 1.4826

PSA 139.27

MR 73.639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.39517

PM7_Total_Energy_ev -3997.62985

PM7_Electronic_Energy_ev -25584.11688

PM7_Dipole_Debye 5.23266

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -2.236

PM7_COSMO_Area_square_ang 298.38

PM7_COSMO_Volue_cubic_ang 309.95

PM7_Electron_Affinity_ev 2.236

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -6.3455

PM7_Electronigativity_ev 6.3455

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 4.899059526706412

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

SMILES c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)[N+](=O)[O-]

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

InChI 1/C12H9N5O5/c1-2-22-12(19)9-14-10-11(18)13-7-4-3-6(17(20)21)5-8(7)16(10)15-9/h3-5H,2H2,1H3,(H,13,18)/f/h18H

InChI_3D 1S/C12H10N5O5/c1-2-22-12(19)9-14-10-11(18)13-7-4-3-6(17(20)21)5-8(7)16(10)15-9/h3-5H,2H2,1H3,(H,13,18)(H,20,21)

AuxInfo 1/1/N:11,12,2,1,3,6,4,5,8,7,9,10,15,13,14,16,17,21,19,18,20,22/E:(20,21)/F:m/E:m/CRV:17.5/rA:31nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;s11;d7s8;d8;s4d9;s5s7s14;s6;s17;d10;d17;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s21;/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;-1.732,1.0006,0;5.3198,3.4611,0;-.8704,2.5031,0;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;4.7739,-.2474,0;

Duplicates CHEMBL110139_t0;CHEMBL110139_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.sdf

Formula	C₁₂H₉N₅O₅
MW	303.23
InChIKey	JIMCTXMCYBKBFL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	1.4826
PSA	139.27
MR	73.639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.39517
PM7_Total_Energy_ev	-3997.62985
PM7_Electronic_Energy_ev	-25584.11688
PM7_Dipole_Debye	5.23266
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-2.236
PM7_COSMO_Area_square_ang	298.38
PM7_COSMO_Volue_cubic_ang	309.95
PM7_Electron_Affinity_ev	2.236
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-6.3455
PM7_Electronigativity_ev	6.3455
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	4.899059526706412
OPENEYE_Name	ethyl 4-hydroxy-8-nitro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
SMILES	c1cc(cc2c1nc(c3n2nc(n3)C(=O)OCC)O)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)c1nn2c(n1)c(O)nc1c2cc(cc1)[N](=O)O
InChI	1/C12H9N5O5/c1-2-22-12(19)9-14-10-11(18)13-7-4-3-6(17(20)21)5-8(7)16(10)15-9/h3-5H,2H2,1H3,(H,13,18)/f/h18H
InChI_3D	1S/C12H10N5O5/c1-2-22-12(19)9-14-10-11(18)13-7-4-3-6(17(20)21)5-8(7)16(10)15-9/h3-5H,2H2,1H3,(H,13,18)(H,20,21)
AuxInfo	1/1/N:11,12,2,1,3,6,4,5,8,7,9,10,15,13,14,16,17,21,19,18,20,22/E:(20,21)/F:m/E:m/CRV:17.5/rA:31nCCCCCCCCCCCCNNNNN+O-OOOOHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;s11;d7s8;d8;s4d9;s5s7s14;s6;s17;d10;d17;s9;s10s12;s1;s2;s3;s11;s11;s11;s12;s12;s21;/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;-1.732,1.0006,0;5.3198,3.4611,0;-.8704,2.5031,0;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;4.7739,-.2474,0;
Duplicates	CHEMBL110139_t0;CHEMBL110139_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110139_t0.sdf