CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31132_s0_p7 (9141)

Formula C₅H₆N₄O₅

MW 202.13

InChIKey WHKYNCPIXMNTRQ-ZOXKZGCHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.28

logP -1.3806

PSA 165.6

MR 48.3841

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.07931

PM7_Total_Energy_ev -2915.88521

PM7_Electronic_Energy_ev -15362.12613

PM7_Dipole_Debye 6.8854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -2.288

PM7_COSMO_Area_square_ang 194.13

PM7_COSMO_Volue_cubic_ang 196

PM7_Electron_Affinity_ev 2.288

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -6.154

PM7_Electronigativity_ev 6.154

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 4.898049146404553

OPENEYE_Name (5~{R})-5-hydroxy-2-oxo-4-ureido-1~{H}-imidazol-3-ium-5-carboxylate

SMILES C1(=[NH+]C(=O)NC1(C(=O)[O-])O)NC(=O)N

Canonical_SMILES NC(=O)NC1=[NH]C(=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/h7-9H,6H2

InChI_3D 1S/C5H7N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h8,14H,(H,9,13)(H,10,11)(H3,6,7,12)/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:m/E:m/rA:20cCCCCCN+NNNOOOO-OHHHHHH/rB:;;;s1s3;d1s2;s2s5;s4;s1s4;d2;d3;d4;s3;s5;s7;s8;s8;s9;s14;s6;/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;-.3089,2.6839,0;.811,-1.8282,0;-1.8077,1.8158,0;-1.2203,.5457,0;.4999,2.0426,0;-.5694,-2.9876,0;-1.2694,-2.4776,0;-1.086,-.7553,0;-1.6246,.8399,0;1.2948,-.4048,0;

Duplicates ChEBI31132_s0_p7;ChEBI58639_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.sdf

Formula	C₅H₆N₄O₅
MW	202.13
InChIKey	WHKYNCPIXMNTRQ-ZOXKZGCHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.28
logP	-1.3806
PSA	165.6
MR	48.3841
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.07931
PM7_Total_Energy_ev	-2915.88521
PM7_Electronic_Energy_ev	-15362.12613
PM7_Dipole_Debye	6.8854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-2.288
PM7_COSMO_Area_square_ang	194.13
PM7_COSMO_Volue_cubic_ang	196
PM7_Electron_Affinity_ev	2.288
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-6.154
PM7_Electronigativity_ev	6.154
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	4.898049146404553
OPENEYE_Name	(5~{R})-5-hydroxy-2-oxo-4-ureido-1~{H}-imidazol-3-ium-5-carboxylate
SMILES	C1(=[NH+]C(=O)NC1(C(=O)[O-])O)NC(=O)N
Canonical_SMILES	NC(=O)NC1=[NH]C(=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/h7-9H,6H2
InChI_3D	1S/C5H7N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h8,14H,(H,9,13)(H,10,11)(H3,6,7,12)/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:m/E:m/rA:20cCCCCCN+NNNOOOO-OHHHHHH/rB:;;;s1s3;d1s2;s2s5;s4;s1s4;d2;d3;d4;s3;s5;s7;s8;s8;s9;s14;s6;/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;-.3089,2.6839,0;.811,-1.8282,0;-1.8077,1.8158,0;-1.2203,.5457,0;.4999,2.0426,0;-.5694,-2.9876,0;-1.2694,-2.4776,0;-1.086,-.7553,0;-1.6246,.8399,0;1.2948,-.4048,0;
Duplicates	ChEBI31132_s0_p7;ChEBI58639_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31132_s0_p7.sdf