CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190155_p0_t0 (104235)

Formula C₇H₁₁N₃O₃

MW 185.18

InChIKey SKIVBBIKOOPRPR-MLRYSLRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP -1.3585

PSA 82

MR 52.2445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.54877

PM7_Total_Energy_ev -2452.50462

PM7_Electronic_Energy_ev -13165.20225

PM7_Dipole_Debye 6.63134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 210.8

PM7_COSMO_Volue_cubic_ang 213.7

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.594

PM7_Global_Hardness_ev 4.797

PM7_Global_Softness_ev 0.20846362309776945

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.19925

PM7_Electrophilicity_ev 2.333940379403794

OPENEYE_Name (2~{S})-2-[(3-methyl-5-oxo-4~{H}-imidazol-2-yl)amino]propanoic acid

SMILES C1(=O)CN(C(=N1)NC(C(=O)O)C)C

Canonical_SMILES OC(=O)[C@@H](NC1=NC(=O)CN1C)C

InChI 1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/f/h8,12H

InChI_3D 1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,10,8,9,11,12,13/E:(12,13)/F:5,6,4,7,1,3,2,10,8,9,11,13,12/rA:24cCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;s1;;;s3s5;s1d2;s2s4s6;s2s7;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s10;s13;/rC:;1.3131,.9519,0;4.3905,1.5626,0;-.3065,.9519,0;3.0503,.0781,0;.4992,2.5426,0;3.7204,.8204,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;-.5889,-.8082,0;4.0828,2.5141,0;5.3684,1.3534,0;-.7634,.7488,0;-.5571,1.3846,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0915,.4853,0;3.0828,1.9794,0;5.7035,1.7245,0;

Duplicates ChEBI190155_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.sdf

Formula	C₇H₁₁N₃O₃
MW	185.18
InChIKey	SKIVBBIKOOPRPR-MLRYSLRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	-1.3585
PSA	82
MR	52.2445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.54877
PM7_Total_Energy_ev	-2452.50462
PM7_Electronic_Energy_ev	-13165.20225
PM7_Dipole_Debye	6.63134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	210.8
PM7_COSMO_Volue_cubic_ang	213.7
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.594
PM7_Global_Hardness_ev	4.797
PM7_Global_Softness_ev	0.20846362309776945
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.19925
PM7_Electrophilicity_ev	2.333940379403794
OPENEYE_Name	(2~{S})-2-[(3-methyl-5-oxo-4~{H}-imidazol-2-yl)amino]propanoic acid
SMILES	C1(=O)CN(C(=N1)NC(C(=O)O)C)C
Canonical_SMILES	OC(=O)[C@@H](NC1=NC(=O)CN1C)C
InChI	1/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/f/h8,12H
InChI_3D	1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,10,8,9,11,12,13/E:(12,13)/F:5,6,4,7,1,3,2,10,8,9,11,13,12/rA:24cCCCCCCCNNNOOOHHHHHHHHHHH/rB:;;s1;;;s3s5;s1d2;s2s4s6;s2s7;d1;d3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s10;s13;/rC:;1.3131,.9519,0;4.3905,1.5626,0;-.3065,.9519,0;3.0503,.0781,0;.4992,2.5426,0;3.7204,.8204,0;1.0014,0,0;.5007,1.5426,0;2.9782,1.4905,0;-.5889,-.8082,0;4.0828,2.5141,0;5.3684,1.3534,0;-.7634,.7488,0;-.5571,1.3846,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;4.0915,.4853,0;3.0828,1.9794,0;5.7035,1.7245,0;
Duplicates	ChEBI190155_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190155_p0_t0.sdf