CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193955_s0 (107293)

Formula C₅H₁₂OS

MW 120.21

InChIKey BQFFCKMCUHRYIN-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 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.1203

PSA 45.53

MR 34.9018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.50922

PM7_Total_Energy_ev -1248.70004

PM7_Electronic_Energy_ev -5654.88917

PM7_Dipole_Debye 2.56252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 165.44

PM7_COSMO_Volue_cubic_ang 163.6

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 8.695

PM7_Global_Hardness_ev 4.3475

PM7_Global_Softness_ev 0.23001725129384704

PM7_Chemical_Potential_ev -4.0925

PM7_Electronigativity_ev 4.0925

PM7_Back_Donation_Energy_ev -1.086875

PM7_Electrophilicity_ev 1.926228435882691

OPENEYE_Name (2~{S})-4-methylsulfanylbutan-2-ol

SMILES CC(CCSC)O

Canonical_SMILES CSCC[C@@H](O)C

InChI 1/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3

InChI_3D 1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:19cCCCCCOSHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;.5,1,0;-1.25,.567,0;

Duplicates ChEBI193955_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.sdf

Formula	C₅H₁₂OS
MW	120.21
InChIKey	BQFFCKMCUHRYIN-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	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.1203
PSA	45.53
MR	34.9018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.50922
PM7_Total_Energy_ev	-1248.70004
PM7_Electronic_Energy_ev	-5654.88917
PM7_Dipole_Debye	2.56252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	165.44
PM7_COSMO_Volue_cubic_ang	163.6
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	8.695
PM7_Global_Hardness_ev	4.3475
PM7_Global_Softness_ev	0.23001725129384704
PM7_Chemical_Potential_ev	-4.0925
PM7_Electronigativity_ev	4.0925
PM7_Back_Donation_Energy_ev	-1.086875
PM7_Electrophilicity_ev	1.926228435882691
OPENEYE_Name	(2~{S})-4-methylsulfanylbutan-2-ol
SMILES	CC(CCSC)O
Canonical_SMILES	CSCC[C@@H](O)C
InChI	1/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3
InChI_3D	1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:19cCCCCCOSHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s2s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;-2,3,0;0,2,0;0,3,0;0,1,0;-1,1,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;-2,2.5,0;-2,3.5,0;-2.5,3,0;.5,2,0;-.5,2,0;.5,3,0;0,3.5,0;.5,1,0;-1.25,.567,0;
Duplicates	ChEBI193955_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193955_s0.sdf