CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187908 (102284)

Formula C₅H₂N₂O₆

MW 186.08

InChIKey ZUOHYBVKWBBXDW-WPCTWRHGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP -1.4214

PSA 120.85

MR 40.9125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.65211

PM7_Total_Energy_ev -2784.79233

PM7_Electronic_Energy_ev -13043.19408

PM7_Dipole_Debye 2.43447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -2.69

PM7_COSMO_Area_square_ang 172.21

PM7_COSMO_Volue_cubic_ang 169.73

PM7_Electron_Affinity_ev 2.69

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -7.0085

PM7_Electronigativity_ev 7.0085

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 5.687052477712169

OPENEYE_Name 2,4,5,6-tetraoxohexahydropyrimidine-1-carboxylic acid

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

Canonical_SMILES O=C1C(=O)NC(=O)N(C1=O)C(=O)O

InChI 1/C5H2N2O6/c8-1-2(9)6-4(11)7(3(1)10)5(12)13/h(H,12,13)(H,6,9,11)/f/h6,12H

InChI_3D 1S/C5H2N2O6/c8-1-2(9)6-4(11)7(3(1)10)5(12)13/h(H,12,13)(H,6,9,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/rA:15nCCCCCNNOOOOOOHH/rB:s1;s1;;;s2s4;s3s4s5;d1;d2;d3;d4;d5;s5;s6;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5987,-1.5012,0;3.4668,-.0024,0;.8674,2.0126,0;3.8995,-.253,0;

Duplicates ChEBI187908

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.sdf

Formula	C₅H₂N₂O₆
MW	186.08
InChIKey	ZUOHYBVKWBBXDW-WPCTWRHGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	-1.4214
PSA	120.85
MR	40.9125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.65211
PM7_Total_Energy_ev	-2784.79233
PM7_Electronic_Energy_ev	-13043.19408
PM7_Dipole_Debye	2.43447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-2.69
PM7_COSMO_Area_square_ang	172.21
PM7_COSMO_Volue_cubic_ang	169.73
PM7_Electron_Affinity_ev	2.69
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-7.0085
PM7_Electronigativity_ev	7.0085
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	5.687052477712169
OPENEYE_Name	2,4,5,6-tetraoxohexahydropyrimidine-1-carboxylic acid
SMILES	C1(=O)C(=O)NC(=O)N(C1=O)C(=O)O
Canonical_SMILES	O=C1C(=O)NC(=O)N(C1=O)C(=O)O
InChI	1/C5H2N2O6/c8-1-2(9)6-4(11)7(3(1)10)5(12)13/h(H,12,13)(H,6,9,11)/f/h6,12H
InChI_3D	1S/C5H2N2O6/c8-1-2(9)6-4(11)7(3(1)10)5(12)13/h(H,12,13)(H,6,9,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,10,11,13,12/rA:15nCCCCCNNOOOOOOHH/rB:s1;s1;;;s2s4;s3s4s5;d1;d2;d3;d4;d5;s5;s6;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6001,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8653,-.5012,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5987,-1.5012,0;3.4668,-.0024,0;.8674,2.0126,0;3.8995,-.253,0;
Duplicates	ChEBI187908
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187908.sdf