CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03209 (3483)

Formula C₄H₃N₃O₄

MW 157.09

InChIKey RYYCJUAHISIHTL-JYGMYEITNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.28

logP -1.8436

PSA 115.91

MR 32.4377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.01869

PM7_Total_Energy_ev -2271.70287

PM7_Electronic_Energy_ev -9883.16474

PM7_Dipole_Debye 3.20294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.348

PM7_LUMO_Energy_ev -2.026

PM7_COSMO_Area_square_ang 159.01

PM7_COSMO_Volue_cubic_ang 149.95

PM7_Electron_Affinity_ev 2.026

PM7_Ionization_Energy_ev 11.348

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -6.687

PM7_Electronigativity_ev 6.687

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 4.796821390259601

OPENEYE_Name 4,6-dioxo-1~{H}-1,3,5-triazine-2-carboxylic acid

SMILES c1(nc(=O)[nH]c(=O)[nH]1)C(=O)O

Canonical_SMILES O=c1[nH]c(=O)[nH]c(n1)C(=O)O

InChI 1/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/f/h5,7-8H

InChI_3D 1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)

AuxInfo 1/1/N:1,4,2,3,5,6,7,10,11,8,9/E:(3,4)(5,6)(8,9)(10,11)/F:1,4,3,2,6,5,7,11,10,9,8/rA:14nCCCCNNNOOOOHHH/rB:;;s1;d1s2;s1s3;s2s3;d2;d3;d4;s4;s6;s7;s11;/rC:;.8675,-1.5027,0;1.735,0,0;-.8675,.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.8704,1.4974,0;-1.732,-.0051,0;.8675,1.0077,0;2.1676,-1.2558,0;-2.1658,.2436,0;

Duplicates DB03209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.sdf

Formula	C₄H₃N₃O₄
MW	157.09
InChIKey	RYYCJUAHISIHTL-JYGMYEITNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.28
logP	-1.8436
PSA	115.91
MR	32.4377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.01869
PM7_Total_Energy_ev	-2271.70287
PM7_Electronic_Energy_ev	-9883.16474
PM7_Dipole_Debye	3.20294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.348
PM7_LUMO_Energy_ev	-2.026
PM7_COSMO_Area_square_ang	159.01
PM7_COSMO_Volue_cubic_ang	149.95
PM7_Electron_Affinity_ev	2.026
PM7_Ionization_Energy_ev	11.348
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-6.687
PM7_Electronigativity_ev	6.687
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	4.796821390259601
OPENEYE_Name	4,6-dioxo-1~{H}-1,3,5-triazine-2-carboxylic acid
SMILES	c1(nc(=O)[nH]c(=O)[nH]1)C(=O)O
Canonical_SMILES	O=c1[nH]c(=O)[nH]c(n1)C(=O)O
InChI	1/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/f/h5,7-8H
InChI_3D	1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
AuxInfo	1/1/N:1,4,2,3,5,6,7,10,11,8,9/E:(3,4)(5,6)(8,9)(10,11)/F:1,4,3,2,6,5,7,11,10,9,8/rA:14nCCCCNNNOOOOHHH/rB:;;s1;d1s2;s1s3;s2s3;d2;d3;d4;s4;s6;s7;s11;/rC:;.8675,-1.5027,0;1.735,0,0;-.8675,.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;.8675,-2.5027,0;2.6025,.4974,0;-.8704,1.4974,0;-1.732,-.0051,0;.8675,1.0077,0;2.1676,-1.2558,0;-2.1658,.2436,0;
Duplicates	DB03209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03209.sdf