CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188603 (102910)

Formula C₁₀H₁₇O₃S

MW 217.3

InChIKey MJGXIOUQXYXGLP-DAGOGWHUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.3437

PSA 79.67

MR 59.7468

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.84311

PM7_Total_Energy_ev -2522.94087

PM7_Electronic_Energy_ev -13544.05422

PM7_Dipole_Debye 28.14939

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.572

PM7_LUMO_Energy_ev 1.502

PM7_COSMO_Area_square_ang 276.26

PM7_COSMO_Volue_cubic_ang 281.34

PM7_Electron_Affinity_ev -1.502

PM7_Ionization_Energy_ev 4.572

PM7_Energy_Gap_ev 6.074

PM7_Global_Hardness_ev 3.037

PM7_Global_Softness_ev 0.3292723081988805

PM7_Chemical_Potential_ev -1.535

PM7_Electronigativity_ev 1.535

PM7_Back_Donation_Energy_ev -0.75925

PM7_Electrophilicity_ev 0.38791982219295357

OPENEYE_Name 9-methylsulfanyl-2-oxo-nonanoate

SMILES C(=O)(C(=O)[O-])CCCCCCCSC

Canonical_SMILES CSCCCCCCCC(=O)C(=O)O

InChI 1/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1/fC10H17O3S/q-1

InChI_3D 1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:3,7,6,8,5,9,4,10,1,2,12,11,13,14/E:(12,13)/F:m/E:m/rA:31nCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s6;s7;s8;s9;s2;d1;d2;s3s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.067,6.3122,0;-3.933,5.8122,0;

Duplicates ChEBI188603

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.sdf

Formula	C₁₀H₁₇O₃S
MW	217.3
InChIKey	MJGXIOUQXYXGLP-DAGOGWHUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.3437
PSA	79.67
MR	59.7468
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.84311
PM7_Total_Energy_ev	-2522.94087
PM7_Electronic_Energy_ev	-13544.05422
PM7_Dipole_Debye	28.14939
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.572
PM7_LUMO_Energy_ev	1.502
PM7_COSMO_Area_square_ang	276.26
PM7_COSMO_Volue_cubic_ang	281.34
PM7_Electron_Affinity_ev	-1.502
PM7_Ionization_Energy_ev	4.572
PM7_Energy_Gap_ev	6.074
PM7_Global_Hardness_ev	3.037
PM7_Global_Softness_ev	0.3292723081988805
PM7_Chemical_Potential_ev	-1.535
PM7_Electronigativity_ev	1.535
PM7_Back_Donation_Energy_ev	-0.75925
PM7_Electrophilicity_ev	0.38791982219295357
OPENEYE_Name	9-methylsulfanyl-2-oxo-nonanoate
SMILES	C(=O)(C(=O)[O-])CCCCCCCSC
Canonical_SMILES	CSCCCCCCCC(=O)C(=O)O
InChI	1/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1/fC10H17O3S/q-1
InChI_3D	1S/C10H18O3S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h2-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:3,7,6,8,5,9,4,10,1,2,12,11,13,14/E:(12,13)/F:m/E:m/rA:31nCCCCCCCCCCO-OOSHHHHHHHHHHHHHHHHH/rB:s1;;s1;s4;s5;s6;s7;s8;s9;s2;d1;d2;s3s10;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-4.5,7.7942,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-4,6.9282,0;-4.067,8.0442,0;-4.933,7.5442,0;-4.75,8.2272,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.067,6.3122,0;-3.933,5.8122,0;
Duplicates	ChEBI188603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188603.sdf