CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191929 (105645)

Formula C₈H₁₆O₂S

MW 176.27

InChIKey HSCZLQOPSGMKTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.0828

PSA 51.6

MR 49.446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.01464

PM7_Total_Energy_ev -1966.85333

PM7_Electronic_Energy_ev -10281.44587

PM7_Dipole_Debye 2.35549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 233.75

PM7_COSMO_Volue_cubic_ang 231.03

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.2565

PM7_Electronigativity_ev 4.2565

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 2.089951811050871

OPENEYE_Name 3-methylsulfanylpropyl butanoate

SMILES C(=O)(CCC)OCCCSC

Canonical_SMILES CCCC(=O)OCCCSC

InChI 1/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3

InChI_3D 1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,4,7,8,1,9,10,11/rA:27nCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;d1;s1s7;s3s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1.5,-2.5981,0;-5.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;

Duplicates ChEBI191929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.sdf

Formula	C₈H₁₆O₂S
MW	176.27
InChIKey	HSCZLQOPSGMKTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.0828
PSA	51.6
MR	49.446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.01464
PM7_Total_Energy_ev	-1966.85333
PM7_Electronic_Energy_ev	-10281.44587
PM7_Dipole_Debye	2.35549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	233.75
PM7_COSMO_Volue_cubic_ang	231.03
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.2565
PM7_Electronigativity_ev	4.2565
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	2.089951811050871
OPENEYE_Name	3-methylsulfanylpropyl butanoate
SMILES	C(=O)(CCC)OCCCSC
Canonical_SMILES	CCCC(=O)OCCCSC
InChI	1/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3
InChI_3D	1S/C8H16O2S/c1-3-5-8(9)10-6-4-7-11-2/h3-7H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,4,7,8,1,9,10,11/rA:27nCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;d1;s1s7;s3s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1.5,-2.5981,0;-5.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-5.5,.366,0;-5.5,1.366,0;-6,.866,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;
Duplicates	ChEBI191929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191929.sdf