CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110799_t0 (11688)

Formula C₈H₄N₆O₃

MW 232.16

InChIKey LGTUTJMYKBXISP-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 0.7009

PSA 125.86

MR 55.3475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.07838

PM7_Total_Energy_ev -3033.64869

PM7_Electronic_Energy_ev -17000.89594

PM7_Dipole_Debye 1.08464

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.632

PM7_LUMO_Energy_ev -2.518

PM7_COSMO_Area_square_ang 219.45

PM7_COSMO_Volue_cubic_ang 227.31

PM7_Electron_Affinity_ev 2.518

PM7_Ionization_Energy_ev 10.632

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -6.575

PM7_Electronigativity_ev 6.575

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 5.327905472023663

OPENEYE_Name 7-nitrotetrazolo[1,5-a]quinoxalin-4-ol

SMILES c1cc(cc2c1n3c(c(n2)O)nnn3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc(c1n2nnn1)O

InChI 1/C8H4N6O3/c15-8-7-10-11-12-13(7)6-2-1-4(14(16)17)3-5(6)9-8/h1-3H,(H,9,15)/f/h15H

InChI_3D 1S/C8H5N6O3/c15-8-7-10-11-12-13(7)6-2-1-4(14(16)17)3-5(6)9-8/h1-3H,(H,9,15)(H,16,17)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,12,9,10,11,13,14,17,15,16/E:(16,17)/F:m/E:m/CRV:14.5/rA:21nCCCCCCCCNNNNNN+O-OOHHHH/rB:d1;;s3;s1d4;s2d3;;s7;d7;s9;d10;s4d8;s5s7s11;s6;s14;d14;s8;s1;s2;s3;s17;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;;3.4726,1.0054,0;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.341,-.4975,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;4.7739,-.2474,0;

Duplicates CHEMBL110799_t0;CHEMBL110799_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.sdf

Formula	C₈H₄N₆O₃
MW	232.16
InChIKey	LGTUTJMYKBXISP-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	0.7009
PSA	125.86
MR	55.3475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.07838
PM7_Total_Energy_ev	-3033.64869
PM7_Electronic_Energy_ev	-17000.89594
PM7_Dipole_Debye	1.08464
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.632
PM7_LUMO_Energy_ev	-2.518
PM7_COSMO_Area_square_ang	219.45
PM7_COSMO_Volue_cubic_ang	227.31
PM7_Electron_Affinity_ev	2.518
PM7_Ionization_Energy_ev	10.632
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-6.575
PM7_Electronigativity_ev	6.575
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	5.327905472023663
OPENEYE_Name	7-nitrotetrazolo[1,5-a]quinoxalin-4-ol
SMILES	c1cc(cc2c1n3c(c(n2)O)nnn3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc(c1n2nnn1)O
InChI	1/C8H4N6O3/c15-8-7-10-11-12-13(7)6-2-1-4(14(16)17)3-5(6)9-8/h1-3H,(H,9,15)/f/h15H
InChI_3D	1S/C8H5N6O3/c15-8-7-10-11-12-13(7)6-2-1-4(14(16)17)3-5(6)9-8/h1-3H,(H,9,15)(H,16,17)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,12,9,10,11,13,14,17,15,16/E:(16,17)/F:m/E:m/CRV:14.5/rA:21nCCCCCCCCNNNNNN+O-OOHHHH/rB:d1;;s3;s1d4;s2d3;;s7;d7;s9;d10;s4d8;s5s7s11;s6;s14;d14;s8;s1;s2;s3;s17;/rC:.8679,1.5134,0;0,1.0056,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;;3.4726,1.0054,0;3.4748,.0022,0;4.224,1.6775,0;3.817,2.5999,0;2.814,2.4976,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.341,-.4975,0;.8679,2.0134,0;-.4337,1.2543,0;.8677,-.9978,0;4.7739,-.2474,0;
Duplicates	CHEMBL110799_t0;CHEMBL110799_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110799_t0.sdf