CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44725 (13424)

Formula C₄H₅N₃O₄

MW 159.1

InChIKey IRFZLMWJJPULRF-BJFVQBFXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP -0.5941

PSA 107.53

MR 42.3279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.33529

PM7_Total_Energy_ev -2299.37198

PM7_Electronic_Energy_ev -10611.05551

PM7_Dipole_Debye 5.00812

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 161.49

PM7_COSMO_Volue_cubic_ang 157

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 10.635

PM7_Energy_Gap_ev 10.064

PM7_Global_Hardness_ev 5.032

PM7_Global_Softness_ev 0.1987281399046105

PM7_Chemical_Potential_ev -5.603

PM7_Electronigativity_ev 5.603

PM7_Back_Donation_Energy_ev -1.258

PM7_Electrophilicity_ev 3.1193967607313198

OPENEYE_Name 4,6-dioxo-1,3,5-triazinane-2-carboxylic acid

SMILES C1(=O)NC(=O)NC(N1)C(=O)O

Canonical_SMILES O=C1NC(=O)NC(N1)C(=O)O

InChI 1/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/f/h5-8H

InChI_3D 1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)

AuxInfo 1/1/N:4,3,1,2,6,7,5,10,11,8,9/E:(3,4)(5,6)(8,9)(10,11)/F:4,3,1,2,6,7,5,11,10,8,9/E:(3,4)(5,6)(10,11)/rA:16nCCCCNNNOOOOHHHHH/rB:;;s3;s1s2;s1s4;s2s4;d1;d2;d3;s3;s4;s5;s6;s7;s11;/rC:;.8675,-1.5027,0;2.34,1.6421,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.3255,1.8119,0;1.7002,2.4107,0;2.2272,-.0878,0;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;1.8731,2.8798,0;

Duplicates ChEBI44725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.sdf

Formula	C₄H₅N₃O₄
MW	159.1
InChIKey	IRFZLMWJJPULRF-BJFVQBFXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	-0.5941
PSA	107.53
MR	42.3279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.33529
PM7_Total_Energy_ev	-2299.37198
PM7_Electronic_Energy_ev	-10611.05551
PM7_Dipole_Debye	5.00812
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	161.49
PM7_COSMO_Volue_cubic_ang	157
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	10.635
PM7_Energy_Gap_ev	10.064
PM7_Global_Hardness_ev	5.032
PM7_Global_Softness_ev	0.1987281399046105
PM7_Chemical_Potential_ev	-5.603
PM7_Electronigativity_ev	5.603
PM7_Back_Donation_Energy_ev	-1.258
PM7_Electrophilicity_ev	3.1193967607313198
OPENEYE_Name	4,6-dioxo-1,3,5-triazinane-2-carboxylic acid
SMILES	C1(=O)NC(=O)NC(N1)C(=O)O
Canonical_SMILES	O=C1NC(=O)NC(N1)C(=O)O
InChI	1/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/f/h5-8H
InChI_3D	1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)
AuxInfo	1/1/N:4,3,1,2,6,7,5,10,11,8,9/E:(3,4)(5,6)(8,9)(10,11)/F:4,3,1,2,6,7,5,11,10,8,9/E:(3,4)(5,6)(10,11)/rA:16nCCCCNNNOOOOHHHHH/rB:;;s3;s1s2;s1s4;s2s4;d1;d2;d3;s3;s4;s5;s6;s7;s11;/rC:;.8675,-1.5027,0;2.34,1.6421,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;3.3255,1.8119,0;1.7002,2.4107,0;2.2272,-.0878,0;-.4326,-1.2558,0;.8675,1.0077,0;2.1676,-1.2558,0;1.8731,2.8798,0;
Duplicates	ChEBI44725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44725.sdf