CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31132_s0_p0 (9140)

Formula C₅H₆N₄O₅

MW 202.13

InChIKey WHKYNCPIXMNTRQ-ASSJIHEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP -1.5948

PSA 154.11

MR 47.4214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.65185

PM7_Total_Energy_ev -2915.68835

PM7_Electronic_Energy_ev -15133.03307

PM7_Dipole_Debye 10.11966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.77

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 199.37

PM7_COSMO_Volue_cubic_ang 200.78

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 10.77

PM7_Energy_Gap_ev 9.42

PM7_Global_Hardness_ev 4.71

PM7_Global_Softness_ev 0.21231422505307856

PM7_Chemical_Potential_ev -6.06

PM7_Electronigativity_ev 6.06

PM7_Back_Donation_Energy_ev -1.1775

PM7_Electrophilicity_ev 3.898471337579618

OPENEYE_Name (5~{R})-5-hydroxy-2-oxo-4-ureido-1~{H}-imidazole-5-carboxylic acid

SMILES C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N

Canonical_SMILES NC(=O)NC1=NC(=O)N[C@]1(O)C(=O)O

InChI 1/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/f/h7,9-10H,6H2

InChI_3D 1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/t5-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,8,9,6,7,11,13,12,10,14/E:(10,11)/F:1,3,4,2,5,8,9,6,7,13,11,12,10,14/rA:20cCCCCCNNNNOOOOOHHHHHH/rB:;;;s1s3;d1s2;s2s5;s4;s1s4;d2;d3;d4;s3;s5;s7;s8;s8;s9;s13;s14;/rC:;1.3131,.9519,0;-.8077,1.8172,0;-.1833,-1.7223,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.7722,-2.5306,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.8077,1.8158,0;.811,-1.8282,0;-.3089,2.6839,0;-1.2203,.5457,0;.4999,2.0426,0;-.5694,-2.9876,0;-1.2694,-2.4776,0;-1.086,-.7553,0;-.5595,3.1166,0;-1.6246,.8399,0;

Duplicates ChEBI31132_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.sdf

Formula	C₅H₆N₄O₅
MW	202.13
InChIKey	WHKYNCPIXMNTRQ-ASSJIHEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	-1.5948
PSA	154.11
MR	47.4214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.65185
PM7_Total_Energy_ev	-2915.68835
PM7_Electronic_Energy_ev	-15133.03307
PM7_Dipole_Debye	10.11966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.77
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	199.37
PM7_COSMO_Volue_cubic_ang	200.78
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	10.77
PM7_Energy_Gap_ev	9.42
PM7_Global_Hardness_ev	4.71
PM7_Global_Softness_ev	0.21231422505307856
PM7_Chemical_Potential_ev	-6.06
PM7_Electronigativity_ev	6.06
PM7_Back_Donation_Energy_ev	-1.1775
PM7_Electrophilicity_ev	3.898471337579618
OPENEYE_Name	(5~{R})-5-hydroxy-2-oxo-4-ureido-1~{H}-imidazole-5-carboxylic acid
SMILES	C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N
Canonical_SMILES	NC(=O)NC1=NC(=O)N[C@]1(O)C(=O)O
InChI	1/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/f/h7,9-10H,6H2
InChI_3D	1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/t5-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,8,9,6,7,11,13,12,10,14/E:(10,11)/F:1,3,4,2,5,8,9,6,7,13,11,12,10,14/rA:20cCCCCCNNNNOOOOOHHHHHH/rB:;;;s1s3;d1s2;s2s5;s4;s1s4;d2;d3;d4;s3;s5;s7;s8;s8;s9;s13;s14;/rC:;1.3131,.9519,0;-.8077,1.8172,0;-.1833,-1.7223,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-.7722,-2.5306,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.8077,1.8158,0;.811,-1.8282,0;-.3089,2.6839,0;-1.2203,.5457,0;.4999,2.0426,0;-.5694,-2.9876,0;-1.2694,-2.4776,0;-1.086,-.7553,0;-.5595,3.1166,0;-1.6246,.8399,0;
Duplicates	ChEBI31132_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p0.sdf