CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191604 (105384)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey VTAPYUYITKYXJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.8938

PSA 65.1

MR 40.597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.02894

PM7_Total_Energy_ev -1666.87848

PM7_Electronic_Energy_ev -7958.52484

PM7_Dipole_Debye 3.65029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 185.84

PM7_COSMO_Volue_cubic_ang 191.05

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.539462040055892

OPENEYE_Name (3-methyl-3-sulfanyl-butyl) formate

SMILES C(=O)OCCC(C)(C)S

Canonical_SMILES O=COCCC(S)(C)C

InChI 1/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

InChI_3D 1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9/E:(1,2)/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;;s4;s2s3s4;d1;s1s5;s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s9;/rC:;-3.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-3.5,.134,0;-.25,.433,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,.384,0;

Duplicates ChEBI191604

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	VTAPYUYITKYXJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.8938
PSA	65.1
MR	40.597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.02894
PM7_Total_Energy_ev	-1666.87848
PM7_Electronic_Energy_ev	-7958.52484
PM7_Dipole_Debye	3.65029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	185.84
PM7_COSMO_Volue_cubic_ang	191.05
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.539462040055892
OPENEYE_Name	(3-methyl-3-sulfanyl-butyl) formate
SMILES	C(=O)OCCC(C)(C)S
Canonical_SMILES	O=COCCC(S)(C)C
InChI	1/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9/E:(1,2)/rA:21nCCCCCCOOSHHHHHHHHHHHH/rB:;;;s4;s2s3s4;d1;s1s5;s6;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s9;/rC:;-3.5,-1.866,0;-4.5,-.866,0;-2.5,-.866,0;-1.5,-.866,0;-3.5,-.866,0;1,0,0;-.5,-.866,0;-3.5,.134,0;-.25,.433,0;-3,-1.866,0;-4,-1.866,0;-3.5,-2.366,0;-4.5,-.366,0;-4.5,-1.366,0;-5,-.866,0;-2.5,-1.366,0;-2.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-3.933,.384,0;
Duplicates	ChEBI191604
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191604.sdf