CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27580_t1 (7695)

Formula C₅H₅N₄O₃

MW 169.12

InChIKey PQSKWIHIUOGLHX-GNPAMLRGNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP 0.3718

PSA 121.1

MR 38.1491

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.98089

PM7_Total_Energy_ev -2314.4161

PM7_Electronic_Energy_ev -10954.54683

PM7_Dipole_Debye 4.06734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.108

PM7_LUMO_Energy_ev 3.936

PM7_COSMO_Area_square_ang 179.4

PM7_COSMO_Volue_cubic_ang 174.27

PM7_Electron_Affinity_ev -3.936

PM7_Ionization_Energy_ev 5.108

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -0.586

PM7_Electronigativity_ev 0.586

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 0.03796948252985405

OPENEYE_Name 4-ureido-1~{H}-imidazole-5-carboxylate

SMILES c1[nH]c(c(n1)NC(=O)N)C(=O)[O-]

Canonical_SMILES NC(=O)Nc1nc[nH]c1C(=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)/p-1/fC5H5N4O3/h7,9H,6H2/q-1

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:m/E:m/rA:17nCCCCCNNNNOOO-HHHHH/rB:;d2;s2;;s1s2;d1s3;s5;s3s5;d4;d5;s4;s1;s6;s8;s8;s9;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.1232,-2.6742,0;.8072,.5907,0;1.3079,-.9519,0;-.4657,-3.4825,0;-.2824,-1.7601,0;-1.1595,1.2867,0;1.1175,-2.7801,0;-1.6941,-.3608,0;2.0953,.1539,0;.8064,1.0907,0;-.2629,-3.9395,0;-.9629,-3.4295,0;-.7795,-1.7072,0;

Duplicates ChEBI27580_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.sdf

Formula	C₅H₅N₄O₃
MW	169.12
InChIKey	PQSKWIHIUOGLHX-GNPAMLRGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	0.3718
PSA	121.1
MR	38.1491
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.98089
PM7_Total_Energy_ev	-2314.4161
PM7_Electronic_Energy_ev	-10954.54683
PM7_Dipole_Debye	4.06734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.108
PM7_LUMO_Energy_ev	3.936
PM7_COSMO_Area_square_ang	179.4
PM7_COSMO_Volue_cubic_ang	174.27
PM7_Electron_Affinity_ev	-3.936
PM7_Ionization_Energy_ev	5.108
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-0.586
PM7_Electronigativity_ev	0.586
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	0.03796948252985405
OPENEYE_Name	4-ureido-1~{H}-imidazole-5-carboxylate
SMILES	c1[nH]c(c(n1)NC(=O)N)C(=O)[O-]
Canonical_SMILES	NC(=O)Nc1nc[nH]c1C(=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)/p-1/fC5H5N4O3/h7,9H,6H2/q-1
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:m/E:m/rA:17nCCCCCNNNNOOO-HHHHH/rB:;d2;s2;;s1s2;d1s3;s5;s3s5;d4;d5;s4;s1;s6;s8;s8;s9;/rC:1.6196,0,0;;.3065,-.9519,0;-.9512,.3087,0;.1232,-2.6742,0;.8072,.5907,0;1.3079,-.9519,0;-.4657,-3.4825,0;-.2824,-1.7601,0;-1.1595,1.2867,0;1.1175,-2.7801,0;-1.6941,-.3608,0;2.0953,.1539,0;.8064,1.0907,0;-.2629,-3.9395,0;-.9629,-3.4295,0;-.7795,-1.7072,0;
Duplicates	ChEBI27580_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27580_t1.sdf