CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193945_s0 (107286)

Formula C₄H₁₀OS

MW 106.18

InChIKey WHGYPRRJIBXGKB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

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 1

logP 0.6871

PSA 59.03

MR 30.4328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.56138

PM7_Total_Energy_ev -1098.8333

PM7_Electronic_Energy_ev -4548.4105

PM7_Dipole_Debye 0.92078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 148.22

PM7_COSMO_Volue_cubic_ang 142.07

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.5065

PM7_Electronigativity_ev 4.5065

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.3711082603619382

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

SMILES CC(CCS)O

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

InChI 1/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3

InChI_3D 1S/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6/rA:16cCCCCOSHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;-1,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-1.25,.567,0;-.433,4.25,0;

Duplicates ChEBI193945_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.sdf

Formula	C₄H₁₀OS
MW	106.18
InChIKey	WHGYPRRJIBXGKB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
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	1
logP	0.6871
PSA	59.03
MR	30.4328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.56138
PM7_Total_Energy_ev	-1098.8333
PM7_Electronic_Energy_ev	-4548.4105
PM7_Dipole_Debye	0.92078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	148.22
PM7_COSMO_Volue_cubic_ang	142.07
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.5065
PM7_Electronigativity_ev	4.5065
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.3711082603619382
OPENEYE_Name	(2~{S})-4-sulfanylbutan-2-ol
SMILES	CC(CCS)O
Canonical_SMILES	C[C@@H](CCS)O
InChI	1/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3
InChI_3D	1S/C4H10OS/c1-4(5)2-3-6/h4-6H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6/rA:16cCCCCOSHHHHHHHHHH/rB:;s2;s1s2;s4;s3;s1;s1;s1;s2;s2;s3;s3;s4;s5;s6;/rC:;0,2,0;0,3,0;0,1,0;-1,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;.5,1,0;-1.25,.567,0;-.433,4.25,0;
Duplicates	ChEBI193945_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193945_s0.sdf