CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196830_s0 (2539669)

Formula C₁₅H₂₁NO₄S

MW 311.4

InChIKey IFVORPLRHYROAA-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.2886

PSA 100.93

MR 83.7405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.08183

PM7_Total_Energy_ev -3671.20712

PM7_Electronic_Energy_ev -25774.93255

PM7_Dipole_Debye 1.7345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 345.26

PM7_COSMO_Volue_cubic_ang 383.21

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.266375589066918

OPENEYE_Name (2~{S})-3-benzylsulfanyl-2-(~{tert}-butoxycarbonylamino)propanoic acid

SMILES c1ccc(cc1)CSCC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCc1ccccc1

InChI 1/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/f/h16-17H

InChI_3D 1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,12,13,6,14,7,8,15,16,17,19,18,20,21/E:(1,2,3)(5,6)(7,8)(17,18)/F:9,10,11,1,2,3,4,5,12,13,6,14,7,8,15,16,19,17,18,20,21/E:(1,2,3)(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;s7s13;s9s10s11;s8s14;d7;d8;s7;s8s15;s12s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3,7.7425,0;1,6.0104,0;-1.5,5.1444,0;1,7.7425,0;-1.5,6.8764,0;2.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.884,7.8094,0;1.701,8.4925,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;-2,6.8764,0;

Duplicates CHEMBL5196830_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.sdf

Formula	C₁₅H₂₁NO₄S
MW	311.4
InChIKey	IFVORPLRHYROAA-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.2886
PSA	100.93
MR	83.7405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.08183
PM7_Total_Energy_ev	-3671.20712
PM7_Electronic_Energy_ev	-25774.93255
PM7_Dipole_Debye	1.7345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	345.26
PM7_COSMO_Volue_cubic_ang	383.21
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.266375589066918
OPENEYE_Name	(2~{S})-3-benzylsulfanyl-2-(~{tert}-butoxycarbonylamino)propanoic acid
SMILES	c1ccc(cc1)CSCC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCc1ccccc1
InChI	1/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/f/h16-17H
InChI_3D	1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,12,13,6,14,7,8,15,16,17,19,18,20,21/E:(1,2,3)(5,6)(7,8)(17,18)/F:9,10,11,1,2,3,4,5,12,13,6,14,7,8,15,16,19,17,18,20,21/E:(1,2,3)(5,6)(7,8)/rA:42cCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;;s7s13;s9s10s11;s8s14;d7;d8;s7;s8s15;s12s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.0104,0;1.5,6.8764,0;3.5,8.6085,0;2.134,8.2425,0;3.866,7.2425,0;0,3.0104,0;0,5.0104,0;0,6.0104,0;3,7.7425,0;1,6.0104,0;-1.5,5.1444,0;1,7.7425,0;-1.5,6.8764,0;2.5,6.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.933,8.3585,0;3.067,8.8585,0;3.75,9.0415,0;2.384,8.6755,0;1.884,7.8094,0;1.701,8.4925,0;3.616,6.8094,0;4.116,7.6755,0;4.299,6.9925,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;0,6.5104,0;1.25,5.5774,0;-2,6.8764,0;
Duplicates	CHEMBL5196830_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196830_s0.sdf