CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32814 (10400)

Formula C₅H₆N₂O₅

MW 174.11

InChIKey HLKXYZVTANABHZ-PPFBKZODNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -0.3262

PSA 129.72

MR 35.7907

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.73762

PM7_Total_Energy_ev -2545.84765

PM7_Electronic_Energy_ev -11872.03016

PM7_Dipole_Debye 9.98125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.286

PM7_LUMO_Energy_ev 8.25

PM7_COSMO_Area_square_ang 185.64

PM7_COSMO_Volue_cubic_ang 186.65

PM7_Electron_Affinity_ev -8.25

PM7_Ionization_Energy_ev 1.286

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev 3.482

PM7_Electronigativity_ev -3.482

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 1.2714265939597316

OPENEYE_Name (2~{S})-2-ureidobutanedioate

SMILES C(=O)(CC(C(=O)[O-])NC(=O)N)[O-]

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

InChI 1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/fC5H6N2O5/h7H,6H2/q-2

InChI_3D 1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNNO-O-OOOHHHHHH/rB:;;s1;s2s4;s3;s3s5;s1;s2;d1;d2;d3;s4;s4;s5;s6;s6;s7;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-3,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;

Duplicates ChEBI32814;ChEBI90158_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.sdf

Formula	C₅H₆N₂O₅
MW	174.11
InChIKey	HLKXYZVTANABHZ-PPFBKZODNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-0.3262
PSA	129.72
MR	35.7907
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.73762
PM7_Total_Energy_ev	-2545.84765
PM7_Electronic_Energy_ev	-11872.03016
PM7_Dipole_Debye	9.98125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.286
PM7_LUMO_Energy_ev	8.25
PM7_COSMO_Area_square_ang	185.64
PM7_COSMO_Volue_cubic_ang	186.65
PM7_Electron_Affinity_ev	-8.25
PM7_Ionization_Energy_ev	1.286
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	3.482
PM7_Electronigativity_ev	-3.482
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	1.2714265939597316
OPENEYE_Name	(2~{S})-2-ureidobutanedioate
SMILES	C(=O)(CC(C(=O)[O-])NC(=O)N)[O-]
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC(=O)N
InChI	1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/fC5H6N2O5/h7H,6H2/q-2
InChI_3D	1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:18cCCCCCNNO-O-OOOHHHHHH/rB:;;s1;s2s4;s3;s3s5;s1;s2;d1;d2;d3;s4;s4;s5;s6;s6;s7;/rC:;-.134,-2.2321,0;-2.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-3,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-3.5,-3.4641,0;-2.75,-3.8971,0;-1.25,-3.0311,0;
Duplicates	ChEBI32814;ChEBI90158_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32814.sdf