CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193954_s0 (107292)

Formula C₅H₁₂OS

MW 120.21

InChIKey QBYYSQQYPUMFOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.9331

PSA 59.03

MR 35.2398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.93018

PM7_Total_Energy_ev -1248.58852

PM7_Electronic_Energy_ev -5756.52866

PM7_Dipole_Debye 3.83621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 160.96

PM7_COSMO_Volue_cubic_ang 163.92

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.2356941659867116

OPENEYE_Name (2~{S})-3-methyl-2-sulfanyl-butan-1-ol

SMILES CC(C)C(CO)S

Canonical_SMILES OC[C@H](C(C)C)S

InChI 1/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3

InChI_3D 1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:19cCCCCCOSHHHHHHHHHHHH/rB:;;s1s2;s3s4;s3;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-3,1,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-3.25,.567,0;-1.433,2.25,0;

Duplicates ChEBI193954_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.sdf

Formula	C₅H₁₂OS
MW	120.21
InChIKey	QBYYSQQYPUMFOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.9331
PSA	59.03
MR	35.2398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.93018
PM7_Total_Energy_ev	-1248.58852
PM7_Electronic_Energy_ev	-5756.52866
PM7_Dipole_Debye	3.83621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	160.96
PM7_COSMO_Volue_cubic_ang	163.92
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.2356941659867116
OPENEYE_Name	(2~{S})-3-methyl-2-sulfanyl-butan-1-ol
SMILES	CC(C)C(CO)S
Canonical_SMILES	OC[C@H](C(C)C)S
InChI	1/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChI_3D	1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)/rA:19cCCCCCOSHHHHHHHHHHHH/rB:;;s1s2;s3s4;s3;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;/rC:;1,1,0;-2,1,0;0,1,0;-1,1,0;-3,1,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1,.5,0;1.5,1,0;-2,.5,0;-2,1.5,0;0,1.5,0;-1,.5,0;-3.25,.567,0;-1.433,2.25,0;
Duplicates	ChEBI193954_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193954_s0.sdf