CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188836_p0 (103119)

Formula C₁₇H₂₃N₃O₆

MW 365.39

InChIKey XKVOHIXGSHTPCI-JVTOXMRTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.52

logP 1.5786

PSA 158.82

MR 93.2704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.28956

PM7_Total_Energy_ev -4730.75438

PM7_Electronic_Energy_ev -37652.48049

PM7_Dipole_Debye 4.25441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 356.83

PM7_COSMO_Volue_cubic_ang 444.47

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.3525

PM7_Electronigativity_ev 4.3525

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.14617154752464

OPENEYE_Name (2~{S},4~{R})-2-amino-4-[4-[(2-anilino-2-oxo-ethyl)amino]-4-oxo-butyl]pentanedioic acid

SMILES c1ccc(cc1)NC(=O)CNC(=O)CCCC(C(=O)O)CC(C(=O)O)N

Canonical_SMILES O=C(NCC(=O)Nc1ccccc1)CCC[C@@H](C(=O)O)C[C@@H](C(=O)O)N

InChI 1/C17H23N3O6/c18-13(17(25)26)9-11(16(23)24)5-4-8-14(21)19-10-15(22)20-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/f/h19-20,23,25H

InChI_3D 1S/C17H23N3O6/c18-13(17(25)26)9-11(16(23)24)5-4-8-14(21)19-10-15(22)20-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t11-,13+/m1/s1

AuxInfo 1/1/N:1,2,3,13,14,4,5,11,15,12,16,6,17,7,8,9,10,18,20,19,21,22,23,25,24,26/E:(2,3)(6,7)(23,24)(25,26)/F:1,2,3,13,14,4,5,11,15,12,16,6,17,7,8,9,10,18,20,19,21,22,25,23,26,24/E:(2,3)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s13;;s9s14s15;s10s15;s17;s6s8;s7s12;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-.7321,10.0104,0;-1.7321,13.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,8.0104,0;-1.7321,9.0104,0;-1.7321,11.0104,0;-1.7321,10.0104,0;-1.7321,12.0104,0;-2.7321,12.0104,0;0,3.0104,0;-.866,5.5104,0;-2.5981,5.5104,0;-1.7321,3.0104,0;-.2321,9.1444,0;-2.5981,13.5104,0;-.2321,10.8764,0;-.866,13.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.2321,11.0104,0;-2.2321,11.0104,0;-2.2321,10.0104,0;-1.2321,12.0104,0;-2.9821,12.4434,0;-2.9821,11.5774,0;.433,3.2604,0;-.433,5.7604,0;.2679,10.8764,0;-.866,14.0104,0;

Duplicates ChEBI188836_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.sdf

Formula	C₁₇H₂₃N₃O₆
MW	365.39
InChIKey	XKVOHIXGSHTPCI-JVTOXMRTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.52
logP	1.5786
PSA	158.82
MR	93.2704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.28956
PM7_Total_Energy_ev	-4730.75438
PM7_Electronic_Energy_ev	-37652.48049
PM7_Dipole_Debye	4.25441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	356.83
PM7_COSMO_Volue_cubic_ang	444.47
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.3525
PM7_Electronigativity_ev	4.3525
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.14617154752464
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-[4-[(2-anilino-2-oxo-ethyl)amino]-4-oxo-butyl]pentanedioic acid
SMILES	c1ccc(cc1)NC(=O)CNC(=O)CCCC(C(=O)O)CC(C(=O)O)N
Canonical_SMILES	O=C(NCC(=O)Nc1ccccc1)CCC[C@@H](C(=O)O)C[C@@H](C(=O)O)N
InChI	1/C17H23N3O6/c18-13(17(25)26)9-11(16(23)24)5-4-8-14(21)19-10-15(22)20-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/f/h19-20,23,25H
InChI_3D	1S/C17H23N3O6/c18-13(17(25)26)9-11(16(23)24)5-4-8-14(21)19-10-15(22)20-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t11-,13+/m1/s1
AuxInfo	1/1/N:1,2,3,13,14,4,5,11,15,12,16,6,17,7,8,9,10,18,20,19,21,22,23,25,24,26/E:(2,3)(6,7)(23,24)(25,26)/F:1,2,3,13,14,4,5,11,15,12,16,6,17,7,8,9,10,18,20,19,21,22,25,23,26,24/E:(2,3)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s8;s11;s13;;s9s14s15;s10s15;s17;s6s8;s7s12;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.0104,0;-.866,3.5104,0;-.7321,10.0104,0;-1.7321,13.0104,0;-1.7321,7.0104,0;-.866,4.5104,0;-1.7321,8.0104,0;-1.7321,9.0104,0;-1.7321,11.0104,0;-1.7321,10.0104,0;-1.7321,12.0104,0;-2.7321,12.0104,0;0,3.0104,0;-.866,5.5104,0;-2.5981,5.5104,0;-1.7321,3.0104,0;-.2321,9.1444,0;-2.5981,13.5104,0;-.2321,10.8764,0;-.866,13.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.2321,11.0104,0;-2.2321,11.0104,0;-2.2321,10.0104,0;-1.2321,12.0104,0;-2.9821,12.4434,0;-2.9821,11.5774,0;.433,3.2604,0;-.433,5.7604,0;.2679,10.8764,0;-.866,14.0104,0;
Duplicates	ChEBI188836_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p0.sdf