CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188621_s0 (102927)

Formula C₂₀H₃₀O₃S

MW 350.52

InChIKey MPWBEDHCTRJEJT-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.4597

PSA 79.67

MR 103.939

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.28828

PM7_Total_Energy_ev -3925.95191

PM7_Electronic_Energy_ev -34387.8367

PM7_Dipole_Debye 3.69037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 352.6

PM7_COSMO_Volue_cubic_ang 470.83

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.74979543817527

OPENEYE_Name (3~{S})-5-methyl-3-[2-oxo-2-[(1~{R})-1-(2,4,6-trimethylphenyl)ethyl]sulfanyl-ethyl]hexanoic acid

SMILES c1c(cc(c(c1C)C(C)SC(=O)CC(CC(=O)O)CC(C)C)C)C

Canonical_SMILES CC(C[C@H](CC(=O)S[C@@H](c1c(C)cc(cc1C)C)C)CC(=O)O)C

InChI 1/C20H30O3S/c1-12(2)7-17(10-18(21)22)11-19(23)24-16(6)20-14(4)8-13(3)9-15(20)5/h8-9,12,16-17H,7,10-11H2,1-6H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O3S/c1-12(2)7-17(10-18(21)22)11-19(23)24-16(6)20-14(4)8-13(3)9-15(20)5/h8-9,12,16-17H,7,10-11H2,1-6H3,(H,21,22)/t16-,17+/m1/s1

AuxInfo 1/1/N:13,14,9,10,11,12,17,1,2,15,16,19,3,4,5,18,20,7,8,6,21,23,22,24/E:(1,2)(4,5)(8,9)(14,15)(21,22)/F:13,14,9,10,11,12,17,1,2,15,16,19,3,4,5,18,20,7,8,6,23,21,22,24/E:(1,2)(4,5)(8,9)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s4;s5;;;;s7;s8;;s6s12;s13s14s17;s15s16s17;d7;d8;s7;s8s18;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,5.8764,0;-1.5,3.8764,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;-5.5,2.8764,0;-6.5,3.8764,0;-3.5,4.8764,0;-2.5,3.8764,0;-4.5,3.8764,0;0,3.0104,0;-5.5,3.8764,0;-3.5,3.8764,0;-2.634,6.3764,0;-1,4.7425,0;-4.366,6.3764,0;-1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-5,2.8764,0;-6,2.8764,0;-5.5,2.3764,0;-6.5,3.3764,0;-6.5,4.3764,0;-7,3.8764,0;-3,4.8764,0;-4,4.8764,0;-2.5,3.3764,0;-2.5,4.3764,0;-4.5,4.3764,0;-4.5,3.3764,0;.5,3.0104,0;-5.5,4.3764,0;-3.5,3.3764,0;-4.366,6.8764,0;

Duplicates ChEBI188621_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.sdf

Formula	C₂₀H₃₀O₃S
MW	350.52
InChIKey	MPWBEDHCTRJEJT-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.4597
PSA	79.67
MR	103.939
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.28828
PM7_Total_Energy_ev	-3925.95191
PM7_Electronic_Energy_ev	-34387.8367
PM7_Dipole_Debye	3.69037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	352.6
PM7_COSMO_Volue_cubic_ang	470.83
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.74979543817527
OPENEYE_Name	(3~{S})-5-methyl-3-[2-oxo-2-[(1~{R})-1-(2,4,6-trimethylphenyl)ethyl]sulfanyl-ethyl]hexanoic acid
SMILES	c1c(cc(c(c1C)C(C)SC(=O)CC(CC(=O)O)CC(C)C)C)C
Canonical_SMILES	CC(C[C@H](CC(=O)S[C@@H](c1c(C)cc(cc1C)C)C)CC(=O)O)C
InChI	1/C20H30O3S/c1-12(2)7-17(10-18(21)22)11-19(23)24-16(6)20-14(4)8-13(3)9-15(20)5/h8-9,12,16-17H,7,10-11H2,1-6H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O3S/c1-12(2)7-17(10-18(21)22)11-19(23)24-16(6)20-14(4)8-13(3)9-15(20)5/h8-9,12,16-17H,7,10-11H2,1-6H3,(H,21,22)/t16-,17+/m1/s1
AuxInfo	1/1/N:13,14,9,10,11,12,17,1,2,15,16,19,3,4,5,18,20,7,8,6,21,23,22,24/E:(1,2)(4,5)(8,9)(14,15)(21,22)/F:13,14,9,10,11,12,17,1,2,15,16,19,3,4,5,18,20,7,8,6,23,21,22,24/E:(1,2)(4,5)(8,9)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s3;s4;s5;;;;s7;s8;;s6s12;s13s14s17;s15s16s17;d7;d8;s7;s8s18;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,5.8764,0;-1.5,3.8764,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;0,4.0104,0;-5.5,2.8764,0;-6.5,3.8764,0;-3.5,4.8764,0;-2.5,3.8764,0;-4.5,3.8764,0;0,3.0104,0;-5.5,3.8764,0;-3.5,3.8764,0;-2.634,6.3764,0;-1,4.7425,0;-4.366,6.3764,0;-1,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-5,2.8764,0;-6,2.8764,0;-5.5,2.3764,0;-6.5,3.3764,0;-6.5,4.3764,0;-7,3.8764,0;-3,4.8764,0;-4,4.8764,0;-2.5,3.3764,0;-2.5,4.3764,0;-4.5,4.3764,0;-4.5,3.3764,0;.5,3.0104,0;-5.5,4.3764,0;-3.5,3.3764,0;-4.366,6.8764,0;
Duplicates	ChEBI188621_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188621_s0.sdf