CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112392_t0 (13583)

Formula C₄H₃N₃O₅

MW 173.08

InChIKey ABICJYZKIYUWEE-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -0.9301

PSA 124.93

MR 40.1749

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.73198

PM7_Total_Energy_ev -2564.36635

PM7_Electronic_Energy_ev -11906.4101

PM7_Dipole_Debye 3.02465

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.832

PM7_LUMO_Energy_ev -1.799

PM7_COSMO_Area_square_ang 165.11

PM7_COSMO_Volue_cubic_ang 164.75

PM7_Electron_Affinity_ev 1.799

PM7_Ionization_Energy_ev 11.832

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -6.8155

PM7_Electronigativity_ev 6.8155

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 4.62982560051829

OPENEYE_Name 5-nitrohexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)[N+](=O)[O-]

Canonical_SMILES O=C1NC(=O)C(C(=O)N1)[N](=O)O

InChI 1/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)/f/h5-6H

InChI_3D 1S/C4H4N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H,11,12)(H2,5,6,8,9,10)

AuxInfo 1/1/N:4,1,2,3,5,6,7,9,10,11,8,12/E:(2,3)(5,6)(8,9)(11,12)/F:m/E:m/CRV:7.5/rA:15nCCCCNNN+O-OOOOHHH/rB:;;s1s2;s1s3;s2s3;s4;s7;d1;d2;d3;d7;s4;s5;s6;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.5955,-1.6456,0;.0487,-2.4104,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.58,-1.821,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL112392_t0;CHEMBL112392_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.sdf

Formula	C₄H₃N₃O₅
MW	173.08
InChIKey	ABICJYZKIYUWEE-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-0.9301
PSA	124.93
MR	40.1749
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.73198
PM7_Total_Energy_ev	-2564.36635
PM7_Electronic_Energy_ev	-11906.4101
PM7_Dipole_Debye	3.02465
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.832
PM7_LUMO_Energy_ev	-1.799
PM7_COSMO_Area_square_ang	165.11
PM7_COSMO_Volue_cubic_ang	164.75
PM7_Electron_Affinity_ev	1.799
PM7_Ionization_Energy_ev	11.832
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-6.8155
PM7_Electronigativity_ev	6.8155
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	4.62982560051829
OPENEYE_Name	5-nitrohexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)[N+](=O)[O-]
Canonical_SMILES	O=C1NC(=O)C(C(=O)N1)[N](=O)O
InChI	1/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)/f/h5-6H
InChI_3D	1S/C4H4N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H,11,12)(H2,5,6,8,9,10)
AuxInfo	1/1/N:4,1,2,3,5,6,7,9,10,11,8,12/E:(2,3)(5,6)(8,9)(11,12)/F:m/E:m/CRV:7.5/rA:15nCCCCNNN+O-OOOOHHH/rB:;;s1s2;s1s3;s2s3;s4;s7;d1;d2;d3;d7;s4;s5;s6;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;.8674,1.5126,0;1.7348,0,0;-.5955,-1.6456,0;.0487,-2.4104,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.58,-1.821,0;-.4925,.0864,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL112392_t0;CHEMBL112392_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112392_t0.sdf