CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15412 (4935)

Formula C₃H₆N₂O₄

MW 134.09

InChIKey NWZYYCVIOKVTII-OXNJHLCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP -0.8511

PSA 112.65

MR 25.5667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.73586

PM7_Total_Energy_ev -2003.73527

PM7_Electronic_Energy_ev -8308.05314

PM7_Dipole_Debye 3.2227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.215

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 150.04

PM7_COSMO_Volue_cubic_ang 140.64

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 10.215

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 2.403322161980616

OPENEYE_Name (2~{S})-2-hydroxy-2-ureido-acetic acid

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

Canonical_SMILES NC(=O)N[C@H](C(=O)O)O

InChI 1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/f/h5,7H,4H2

InChI_3D 1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1

AuxInfo 1/1/N:3,1,2,4,5,9,6,8,7/E:(7,8)/F:3,1,2,4,5,9,8,6,7/rA:15cCCCNNOOOOHHHHHH/rB:;s1;s2;s2s3;d1;d2;s1;s3;s3;s4;s4;s5;s8;s9;/rC:;.366,-2.366,0;-.5,-.866,0;1.2321,-2.866,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;1.2321,-3.366,0;1.6651,-2.616,0;.799,-1.116,0;-.25,1.299,0;-1.799,-.616,0;

Duplicates ChEBI15412;ChEBI28785;ChEBI49050_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.sdf

Formula	C₃H₆N₂O₄
MW	134.09
InChIKey	NWZYYCVIOKVTII-OXNJHLCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	-0.8511
PSA	112.65
MR	25.5667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.73586
PM7_Total_Energy_ev	-2003.73527
PM7_Electronic_Energy_ev	-8308.05314
PM7_Dipole_Debye	3.2227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.215
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	150.04
PM7_COSMO_Volue_cubic_ang	140.64
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	10.215
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	2.403322161980616
OPENEYE_Name	(2~{S})-2-hydroxy-2-ureido-acetic acid
SMILES	C(=O)(C(NC(=O)N)O)O
Canonical_SMILES	NC(=O)N[C@H](C(=O)O)O
InChI	1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/f/h5,7H,4H2
InChI_3D	1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
AuxInfo	1/1/N:3,1,2,4,5,9,6,8,7/E:(7,8)/F:3,1,2,4,5,9,8,6,7/rA:15cCCCNNOOOOHHHHHH/rB:;s1;s2;s2s3;d1;d2;s1;s3;s3;s4;s4;s5;s8;s9;/rC:;.366,-2.366,0;-.5,-.866,0;1.2321,-2.866,0;.366,-1.366,0;1,0,0;-.5,-2.866,0;-.5,.866,0;-1.366,-.366,0;-.75,-1.299,0;1.2321,-3.366,0;1.6651,-2.616,0;.799,-1.116,0;-.25,1.299,0;-1.799,-.616,0;
Duplicates	ChEBI15412;ChEBI28785;ChEBI49050_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15412.sdf