CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19923_p0 (7179)

Formula C₁₅H₁₈N₄O₅

MW 334.33

InChIKey ATOXYGBPFCBKCE-NPQUBYNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -7.58

logP 0.945

PSA 164.69

MR 83.1514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.56228

PM7_Total_Energy_ev -4306.39029

PM7_Electronic_Energy_ev -32578.31366

PM7_Dipole_Debye 4.93438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 321.82

PM7_COSMO_Volue_cubic_ang 395.47

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.888457622977522

OPENEYE_Name (2~{S},3~{R})-2-amino-3-[5-[(2~{S})-2-amino-2-carboxy-ethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1C(C(C(=O)O)N)n2cncc2CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H]([C@H](n1cncc1C[C@@H](C(=O)O)N)c1ccc(cc1)O)N

InChI 1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,20,23,21,24/E:(1,2)(3,4)(21,22)(23,24)/F:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,23,20,24,21/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s7;s10s12;s11s13;s5d6;s6s9s13;s14;s15;d10;d11;s8;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s18;s18;s19;s19;s22;s23;s24;/rC:-.3718,4.7888,0;1.3632,4.7914,0;-.3733,5.794,0;1.3617,5.7966,0;;1.3131,.9519,0;.4965,4.2926,0;.4934,6.303,0;-.3065,.9519,0;-3.16,1.8779,0;1.4976,3.5441,0;-1.2577,1.2606,0;.4992,2.5426,0;-2.2089,1.5692,0;1.4992,2.5441,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;2.4992,2.5457,0;-3.3683,2.8559,0;2.3629,4.0454,0;.4919,7.303,0;-3.9029,1.2084,0;.6309,4.0428,0;-.804,4.5375,0;1.7963,4.5415,0;-.8074,6.042,0;1.7951,6.046,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-.0008,2.5418,0;-2.3632,1.0936,0;1.4999,2.0441,0;-2.2349,2.8918,0;-1.4112,2.6245,0;2.7498,2.113,0;2.7485,2.9791,0;.0585,7.5523,0;-4.3785,1.3628,0;.6301,4.5428,0;

Duplicates ChEBI19923_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.sdf

Formula	C₁₅H₁₈N₄O₅
MW	334.33
InChIKey	ATOXYGBPFCBKCE-NPQUBYNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-7.58
logP	0.945
PSA	164.69
MR	83.1514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.56228
PM7_Total_Energy_ev	-4306.39029
PM7_Electronic_Energy_ev	-32578.31366
PM7_Dipole_Debye	4.93438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	321.82
PM7_COSMO_Volue_cubic_ang	395.47
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.888457622977522
OPENEYE_Name	(2~{S},3~{R})-2-amino-3-[5-[(2~{S})-2-amino-2-carboxy-ethyl]imidazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(C(C(=O)O)N)n2cncc2CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@H](n1cncc1C[C@@H](C(=O)O)N)c1ccc(cc1)O)N
InChI	1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,20,23,21,24/E:(1,2)(3,4)(21,22)(23,24)/F:1,2,3,4,12,5,6,7,9,8,14,15,13,10,11,18,19,16,17,22,23,20,24,21/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s7;s10s12;s11s13;s5d6;s6s9s13;s14;s15;d10;d11;s8;s10;s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s18;s18;s19;s19;s22;s23;s24;/rC:-.3718,4.7888,0;1.3632,4.7914,0;-.3733,5.794,0;1.3617,5.7966,0;;1.3131,.9519,0;.4965,4.2926,0;.4934,6.303,0;-.3065,.9519,0;-3.16,1.8779,0;1.4976,3.5441,0;-1.2577,1.2606,0;.4992,2.5426,0;-2.2089,1.5692,0;1.4992,2.5441,0;1.0014,0,0;.5007,1.5426,0;-1.9002,2.5204,0;2.4992,2.5457,0;-3.3683,2.8559,0;2.3629,4.0454,0;.4919,7.303,0;-3.9029,1.2084,0;.6309,4.0428,0;-.804,4.5375,0;1.7963,4.5415,0;-.8074,6.042,0;1.7951,6.046,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-.0008,2.5418,0;-2.3632,1.0936,0;1.4999,2.0441,0;-2.2349,2.8918,0;-1.4112,2.6245,0;2.7498,2.113,0;2.7485,2.9791,0;.0585,7.5523,0;-4.3785,1.3628,0;.6301,4.5428,0;
Duplicates	ChEBI19923_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19923_p0.sdf