CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185171_p7 (2526932)

Formula C₁₇H₂₆N₂O₄

MW 322.4

InChIKey WINMLZWYPTWRES-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 0.597

PSA 114.27

MR 89.3784

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.4494

PM7_Total_Energy_ev -3991.8209

PM7_Electronic_Energy_ev -31301.98696

PM7_Dipole_Debye 16.72147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 350.3

PM7_COSMO_Volue_cubic_ang 411.3

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 7.131

PM7_Global_Hardness_ev 3.5655

PM7_Global_Softness_ev 0.28046557285093254

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -0.891375

PM7_Electrophilicity_ev 2.6176861940821765

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoate

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

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O)C

InChI 1/C17H26N2O4/c1-11(2)10-14(17(22)23)19-16(21)15(20)13(18)9-8-12-6-4-3-5-7-12/h3-7,11,13-15,20H,8-10,18H2,1-2H3,(H,19,21)(H,22,23)/f/h18-19H

InChI_3D 1S/C17H26N2O4/c1-11(2)10-14(17(22)23)19-16(21)15(20)13(18)9-8-12-6-4-3-5-7-12/h3-7,11,13-15,20H,8-10,18H2,1-2H3,(H,19,21)(H,22,23)/p+1/t13-,14+,15+/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,11,12,13,16,6,17,15,14,7,8,18,19,23,20,21,22/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s11;;s7;s8s13;s9s10s13;s12s14;s17;s7s15;d7;d8;s8;s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s23;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4,3.0104,0;6.5,3.8764,0;4.5,5.8764,0;5.5,6.8764,0;0,3.0104,0;1,3.0104,0;5.5,4.8764,0;3,3.0104,0;5.5,3.8764,0;5.5,5.8764,0;2,3.0104,0;2,4.0104,0;4.5,3.8764,0;4.5,2.1444,0;7,3.0104,0;7,4.7425,0;3,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,6.3764,0;4.5,5.3764,0;4,5.8764,0;5,6.8764,0;6,6.8764,0;5.5,7.3764,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;5,4.8764,0;6,4.8764,0;3,3.5104,0;5.5,3.3764,0;6,5.8764,0;2,2.5104,0;1.5,4.0104,0;2.5,4.0104,0;4.25,4.3094,0;3.433,1.7604,0;2,4.5104,0;

Duplicates CHEMBL5185171_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.sdf

Formula	C₁₇H₂₆N₂O₄
MW	322.4
InChIKey	WINMLZWYPTWRES-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	0.597
PSA	114.27
MR	89.3784
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.4494
PM7_Total_Energy_ev	-3991.8209
PM7_Electronic_Energy_ev	-31301.98696
PM7_Dipole_Debye	16.72147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	350.3
PM7_COSMO_Volue_cubic_ang	411.3
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	7.131
PM7_Global_Hardness_ev	3.5655
PM7_Global_Softness_ev	0.28046557285093254
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-0.891375
PM7_Electrophilicity_ev	2.6176861940821765
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R})-3-azaniumyl-2-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CCC(C(C(=O)NC(C(=O)[O-])CC(C)C)O)[NH3+]
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CCc1ccccc1)[NH3+])O)C
InChI	1/C17H26N2O4/c1-11(2)10-14(17(22)23)19-16(21)15(20)13(18)9-8-12-6-4-3-5-7-12/h3-7,11,13-15,20H,8-10,18H2,1-2H3,(H,19,21)(H,22,23)/f/h18-19H
InChI_3D	1S/C17H26N2O4/c1-11(2)10-14(17(22)23)19-16(21)15(20)13(18)9-8-12-6-4-3-5-7-12/h3-7,11,13-15,20H,8-10,18H2,1-2H3,(H,19,21)(H,22,23)/p+1/t13-,14+,15+/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,11,12,13,16,6,17,15,14,7,8,18,19,23,20,21,22/E:(1,2)(4,5)(6,7)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s11;;s7;s8s13;s9s10s13;s12s14;s17;s7s15;d7;d8;s8;s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s23;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4,3.0104,0;6.5,3.8764,0;4.5,5.8764,0;5.5,6.8764,0;0,3.0104,0;1,3.0104,0;5.5,4.8764,0;3,3.0104,0;5.5,3.8764,0;5.5,5.8764,0;2,3.0104,0;2,4.0104,0;4.5,3.8764,0;4.5,2.1444,0;7,3.0104,0;7,4.7425,0;3,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,6.3764,0;4.5,5.3764,0;4,5.8764,0;5,6.8764,0;6,6.8764,0;5.5,7.3764,0;0,3.5104,0;-.5,3.0104,0;1,3.5104,0;1,2.5104,0;5,4.8764,0;6,4.8764,0;3,3.5104,0;5.5,3.3764,0;6,5.8764,0;2,2.5104,0;1.5,4.0104,0;2.5,4.0104,0;4.25,4.3094,0;3.433,1.7604,0;2,4.5104,0;
Duplicates	CHEMBL5185171_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p7.sdf