CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110540_p0 (11399)

Formula C₁₃H₂₀N₂O₂S

MW 268.37

InChIKey AUHPJIIBMVBXTC-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.2298

PSA 100.65

MR 76.2499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.14404

PM7_Total_Energy_ev -3006.94469

PM7_Electronic_Energy_ev -20507.65018

PM7_Dipole_Debye 3.6317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 304.56

PM7_COSMO_Volue_cubic_ang 335.3

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.2764922149521385

OPENEYE_Name (2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-~{N}-phenyl-pentanamide

SMILES c1ccc(cc1)NC(=O)C(C(CCSCC)N)O

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

InChI 1/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/f/h15H

InChI_3D 1S/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/t11-,12+/m1/s1

AuxInfo 1/1/N:8,10,1,2,3,4,5,9,11,6,13,12,7,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s9s12;s13;s6s7;d7;s12;s10s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;6.866,4.5104,0;2.866,4.5104,0;5.866,4.5104,0;3.866,4.5104,0;.866,4.5104,0;1.866,4.5104,0;1.866,5.5104,0;0,3.0104,0;1.7321,3.0104,0;-.134,4.5104,0;4.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.866,4.0104,0;6.866,5.0104,0;7.366,4.5104,0;2.866,5.0104,0;2.866,4.0104,0;5.866,5.0104,0;5.866,4.0104,0;3.866,4.0104,0;3.866,5.0104,0;.866,5.0104,0;1.866,4.0104,0;2.299,5.7604,0;1.433,5.7604,0;-.433,3.2604,0;-.384,4.9434,0;

Duplicates CHEMBL110540_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.sdf

Formula	C₁₃H₂₀N₂O₂S
MW	268.37
InChIKey	AUHPJIIBMVBXTC-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.2298
PSA	100.65
MR	76.2499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.14404
PM7_Total_Energy_ev	-3006.94469
PM7_Electronic_Energy_ev	-20507.65018
PM7_Dipole_Debye	3.6317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	304.56
PM7_COSMO_Volue_cubic_ang	335.3
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.2764922149521385
OPENEYE_Name	(2~{S},3~{R})-3-amino-5-ethylsulfanyl-2-hydroxy-~{N}-phenyl-pentanamide
SMILES	c1ccc(cc1)NC(=O)C(C(CCSCC)N)O
Canonical_SMILES	CCSCC[C@H]([C@@H](C(=O)Nc1ccccc1)O)N
InChI	1/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/f/h15H
InChI_3D	1S/C13H20N2O2S/c1-2-18-9-8-11(14)12(16)13(17)15-10-6-4-3-5-7-10/h3-7,11-12,16H,2,8-9,14H2,1H3,(H,15,17)/t11-,12+/m1/s1
AuxInfo	1/1/N:8,10,1,2,3,4,5,9,11,6,13,12,7,14,15,17,16,18/E:(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s7;s9s12;s13;s6s7;d7;s12;s10s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,3.5104,0;6.866,4.5104,0;2.866,4.5104,0;5.866,4.5104,0;3.866,4.5104,0;.866,4.5104,0;1.866,4.5104,0;1.866,5.5104,0;0,3.0104,0;1.7321,3.0104,0;-.134,4.5104,0;4.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.866,4.0104,0;6.866,5.0104,0;7.366,4.5104,0;2.866,5.0104,0;2.866,4.0104,0;5.866,5.0104,0;5.866,4.0104,0;3.866,4.0104,0;3.866,5.0104,0;.866,5.0104,0;1.866,4.0104,0;2.299,5.7604,0;1.433,5.7604,0;-.433,3.2604,0;-.384,4.9434,0;
Duplicates	CHEMBL110540_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110540_p0.sdf