CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193633_s0 (106946)

Formula C₆H₁₄OS

MW 134.24

InChIKey RNFXBUGJWZOUJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 3

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 1.34

logP 1.5104

PSA 45.53

MR 39.7088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.42913

PM7_Total_Energy_ev -1398.53028

PM7_Electronic_Energy_ev -6693.60378

PM7_Dipole_Debye 3.66572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev 0.194

PM7_COSMO_Area_square_ang 184.74

PM7_COSMO_Volue_cubic_ang 182.96

PM7_Electron_Affinity_ev -0.194

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 8.676

PM7_Global_Hardness_ev 4.338

PM7_Global_Softness_ev 0.23052097740894423

PM7_Chemical_Potential_ev -4.144

PM7_Electronigativity_ev 4.144

PM7_Back_Donation_Energy_ev -1.0845

PM7_Electrophilicity_ev 1.9793379437528815

OPENEYE_Name (3~{R})-3-ethylsulfanylbutan-1-ol

SMILES CCSC(C)CCO

Canonical_SMILES OCC[C@H](SCC)C

InChI 1/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;;s3;s1;s2s3;s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;3,-1,0;3,1,0;3,2,0;1,0,0;3,0,0;3,3,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;3.5,1,0;2.5,1,0;2.5,2,0;3.5,2,0;1,.5,0;1,-.5,0;3.5,0,0;2.567,3.25,0;

Duplicates ChEBI193633_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.sdf

Formula	C₆H₁₄OS
MW	134.24
InChIKey	RNFXBUGJWZOUJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	3
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	1.34
logP	1.5104
PSA	45.53
MR	39.7088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.42913
PM7_Total_Energy_ev	-1398.53028
PM7_Electronic_Energy_ev	-6693.60378
PM7_Dipole_Debye	3.66572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	0.194
PM7_COSMO_Area_square_ang	184.74
PM7_COSMO_Volue_cubic_ang	182.96
PM7_Electron_Affinity_ev	-0.194
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	8.676
PM7_Global_Hardness_ev	4.338
PM7_Global_Softness_ev	0.23052097740894423
PM7_Chemical_Potential_ev	-4.144
PM7_Electronigativity_ev	4.144
PM7_Back_Donation_Energy_ev	-1.0845
PM7_Electrophilicity_ev	1.9793379437528815
OPENEYE_Name	(3~{R})-3-ethylsulfanylbutan-1-ol
SMILES	CCSC(C)CCO
Canonical_SMILES	OCC[C@H](SCC)C
InChI	1/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,8/rA:22cCCCCCCOSHHHHHHHHHHHHHH/rB:;;s3;s1;s2s3;s4;s5s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;/rC:;3,-1,0;3,1,0;3,2,0;1,0,0;3,0,0;3,3,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-1,0;3.5,-1,0;3,-1.5,0;3.5,1,0;2.5,1,0;2.5,2,0;3.5,2,0;1,.5,0;1,-.5,0;3.5,0,0;2.567,3.25,0;
Duplicates	ChEBI193633_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193633_s0.sdf