CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27580_t0 (7694)

Formula C₅H₆N₄O₃

MW 170.13

InChIKey PQSKWIHIUOGLHX-MXYBQJLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.48

logP 0.3718

PSA 121.1

MR 38.1491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.46805

PM7_Total_Energy_ev -2326.26078

PM7_Electronic_Energy_ev -11215.48026

PM7_Dipole_Debye 4.41631

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 180.17

PM7_COSMO_Volue_cubic_ang 174.95

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.017

PM7_Global_Hardness_ev 4.5085

PM7_Global_Softness_ev 0.22180326050792948

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.127125

PM7_Electrophilicity_ev 2.7311086004214262

OPENEYE_Name 5-ureido-1~{H}-imidazole-4-carboxylic acid

SMILES c1nc(c([nH]1)NC(=O)N)C(=O)O

Canonical_SMILES NC(=O)Nc1[nH]cnc1C(=O)O

InChI 1/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/f/h8-10H,6H2

InChI_3D 1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,12,11/E:(10,11)/F:1,2,3,4,5,8,6,7,9,12,10,11/rA:18nCCCCCNNNNOOOHHHHHH/rB:;d2;s2;;d1s2;s1s3;s5;s3s5;d4;d5;s4;s1;s7;s8;s8;s9;s12;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.466,2.2386,0;1.0014,0,0;.5007,1.5426,0;-.7231,2.908,0;-1.2577,1.2606,0;-1.5832,-.7024,0;-2.4171,2.5473,0;-.1833,-1.7223,0;1.7888,1.1058,0;.4999,2.0426,0;-.8272,3.3971,0;-.2475,2.7537,0;-1.6291,.9258,0;-.4778,-2.1264,0;

Duplicates ChEBI27580_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.sdf

Formula	C₅H₆N₄O₃
MW	170.13
InChIKey	PQSKWIHIUOGLHX-MXYBQJLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.48
logP	0.3718
PSA	121.1
MR	38.1491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.46805
PM7_Total_Energy_ev	-2326.26078
PM7_Electronic_Energy_ev	-11215.48026
PM7_Dipole_Debye	4.41631
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	180.17
PM7_COSMO_Volue_cubic_ang	174.95
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.017
PM7_Global_Hardness_ev	4.5085
PM7_Global_Softness_ev	0.22180326050792948
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.127125
PM7_Electrophilicity_ev	2.7311086004214262
OPENEYE_Name	5-ureido-1~{H}-imidazole-4-carboxylic acid
SMILES	c1nc(c([nH]1)NC(=O)N)C(=O)O
Canonical_SMILES	NC(=O)Nc1[nH]cnc1C(=O)O
InChI	1/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)/f/h8-10H,6H2
InChI_3D	1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,12,11/E:(10,11)/F:1,2,3,4,5,8,6,7,9,12,10,11/rA:18nCCCCCNNNNOOOHHHHHH/rB:;d2;s2;;d1s2;s1s3;s5;s3s5;d4;d5;s4;s1;s7;s8;s8;s9;s12;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.466,2.2386,0;1.0014,0,0;.5007,1.5426,0;-.7231,2.908,0;-1.2577,1.2606,0;-1.5832,-.7024,0;-2.4171,2.5473,0;-.1833,-1.7223,0;1.7888,1.1058,0;.4999,2.0426,0;-.8272,3.3971,0;-.2475,2.7537,0;-1.6291,.9258,0;-.4778,-2.1264,0;
Duplicates	ChEBI27580_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t0.sdf