CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188836_p7 (103120)

Formula C₁₇H₂₂N₃O₆

MW 364.38

InChIKey XKVOHIXGSHTPCI-YEFXPHLYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 0.1615

PSA 160.44

MR 94.5281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.60018

PM7_Total_Energy_ev -4719.4832

PM7_Electronic_Energy_ev -37742.31914

PM7_Dipole_Debye 6.69243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.275

PM7_LUMO_Energy_ev 2.551

PM7_COSMO_Area_square_ang 349.45

PM7_COSMO_Volue_cubic_ang 427.95

PM7_Electron_Affinity_ev -2.551

PM7_Ionization_Energy_ev 6.275

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -1.862

PM7_Electronigativity_ev 1.862

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 0.3928216632676184

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

SMILES c1ccc(cc1)NC(=O)CNC(=O)CCCC(C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(NCC(=O)Nc1ccccc1)CCC[C@@H](C(=O)O)C[C@@H](C(=O)O)[NH3+]

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)/p-1/fC17H22N3O6/h18-20H/q-1

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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.7321,12.0104,0;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;1.7321,13.0104,0;0,3.0104,0;.866,5.5104,0;2.5981,5.5104,0;1.7321,3.0104,0;.2321,9.1444,0;3.2321,11.1444,0;.2321,10.8764,0;3.2321,12.8764,0;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;1.2321,13.0104,0;2.2321,13.0104,0;-.433,3.2604,0;.433,5.7604,0;1.7321,13.5104,0;

Duplicates ChEBI188836_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.sdf

Formula	C₁₇H₂₂N₃O₆
MW	364.38
InChIKey	XKVOHIXGSHTPCI-YEFXPHLYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	0.1615
PSA	160.44
MR	94.5281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.60018
PM7_Total_Energy_ev	-4719.4832
PM7_Electronic_Energy_ev	-37742.31914
PM7_Dipole_Debye	6.69243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.275
PM7_LUMO_Energy_ev	2.551
PM7_COSMO_Area_square_ang	349.45
PM7_COSMO_Volue_cubic_ang	427.95
PM7_Electron_Affinity_ev	-2.551
PM7_Ionization_Energy_ev	6.275
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-1.862
PM7_Electronigativity_ev	1.862
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	0.3928216632676184
OPENEYE_Name	(2~{R},4~{S})-2-[4-[(2-anilino-2-oxo-ethyl)amino]-4-oxo-butyl]-4-azaniumyl-pentanedioate
SMILES	c1ccc(cc1)NC(=O)CNC(=O)CCCC(C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(NCC(=O)Nc1ccccc1)CCC[C@@H](C(=O)O)C[C@@H](C(=O)O)[NH3+]
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)/p-1/fC17H22N3O6/h18-20H/q-1
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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-HHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.7321,12.0104,0;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;1.7321,13.0104,0;0,3.0104,0;.866,5.5104,0;2.5981,5.5104,0;1.7321,3.0104,0;.2321,9.1444,0;3.2321,11.1444,0;.2321,10.8764,0;3.2321,12.8764,0;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;1.2321,13.0104,0;2.2321,13.0104,0;-.433,3.2604,0;.433,5.7604,0;1.7321,13.5104,0;
Duplicates	ChEBI188836_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188836_p7.sdf