CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185171_p0 (2526931)

Formula C₁₇H₂₆N₂O₄

MW 322.4

InChIKey WINMLZWYPTWRES-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 49

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.0141

PSA 112.65

MR 88.1207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.56779

PM7_Total_Energy_ev -3993.90983

PM7_Electronic_Energy_ev -30279.0431

PM7_Dipole_Debye 3.87983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev 0.34

PM7_COSMO_Area_square_ang 366.32

PM7_COSMO_Volue_cubic_ang 422.94

PM7_Electron_Affinity_ev -0.34

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 2.115576086956522

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

SMILES c1ccc(cc1)CCC(C(C(=O)NC(C(=O)O)CC(C)C)O)N

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)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/h19,22H

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)/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:9,10,1,2,3,4,5,11,12,13,16,6,17,15,14,7,8,18,19,23,20,22,21/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,9.5104,0;-2.866,7.5104,0;-3.866,8.5104,0;0,3.0104,0;0,4.0104,0;-1.866,8.5104,0;0,6.0104,0;-.866,8.5104,0;-2.866,8.5104,0;0,5.0104,0;-1,5.0104,0;-.866,7.5104,0;.866,7.5104,0;0,10.0104,0;-1.7321,10.0104,0;1,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,7.5104,0;-3.366,7.5104,0;-2.866,7.0104,0;-3.866,8.0104,0;-3.866,9.0104,0;-4.366,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.866,8.0104,0;-1.866,9.0104,0;-.5,6.0104,0;-.366,8.5104,0;-2.866,9.0104,0;.5,5.0104,0;-1.25,4.5774,0;-1.25,5.4434,0;-1.299,7.2604,0;-1.7321,10.5104,0;1.25,6.4434,0;

Duplicates CHEMBL5185171_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.sdf

Formula	C₁₇H₂₆N₂O₄
MW	322.4
InChIKey	WINMLZWYPTWRES-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	49
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.0141
PSA	112.65
MR	88.1207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.56779
PM7_Total_Energy_ev	-3993.90983
PM7_Electronic_Energy_ev	-30279.0431
PM7_Dipole_Debye	3.87983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	0.34
PM7_COSMO_Area_square_ang	366.32
PM7_COSMO_Volue_cubic_ang	422.94
PM7_Electron_Affinity_ev	-0.34
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	2.115576086956522
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R})-3-amino-2-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)CCC(C(C(=O)NC(C(=O)O)CC(C)C)O)N
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)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/h19,22H
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)/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:9,10,1,2,3,4,5,11,12,13,16,6,17,15,14,7,8,18,19,23,20,22,21/E:(1,2)(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;-.866,9.5104,0;-2.866,7.5104,0;-3.866,8.5104,0;0,3.0104,0;0,4.0104,0;-1.866,8.5104,0;0,6.0104,0;-.866,8.5104,0;-2.866,8.5104,0;0,5.0104,0;-1,5.0104,0;-.866,7.5104,0;.866,7.5104,0;0,10.0104,0;-1.7321,10.0104,0;1,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,7.5104,0;-3.366,7.5104,0;-2.866,7.0104,0;-3.866,8.0104,0;-3.866,9.0104,0;-4.366,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.866,8.0104,0;-1.866,9.0104,0;-.5,6.0104,0;-.366,8.5104,0;-2.866,9.0104,0;.5,5.0104,0;-1.25,4.5774,0;-1.25,5.4434,0;-1.299,7.2604,0;-1.7321,10.5104,0;1.25,6.4434,0;
Duplicates	CHEMBL5185171_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185171_p0.sdf