CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193663_s0 (106976)

Formula C₆H₁₂O₂S

MW 148.22

InChIKey SZNSBSIVODFXBS-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 4

Chiral_Centers 1

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 1.63

logP 1.2579

PSA 65.1

MR 40.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.029

PM7_Total_Energy_ev -1666.97079

PM7_Electronic_Energy_ev -7915.00553

PM7_Dipole_Debye 3.55919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 194.86

PM7_COSMO_Volue_cubic_ang 189.85

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.6180922219628893

OPENEYE_Name propyl (2~{R})-2-sulfanylpropanoate

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

Canonical_SMILES CCCOC(=O)[C@H](S)C

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

InChI_3D 1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3/t5-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s2;s4;s1s3;d1;s1s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.067,-1.116,0;-1.366,.134,0;

Duplicates ChEBI193663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.sdf

Formula	C₆H₁₂O₂S
MW	148.22
InChIKey	SZNSBSIVODFXBS-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	4
Chiral_Centers	1
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	1.63
logP	1.2579
PSA	65.1
MR	40.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.029
PM7_Total_Energy_ev	-1666.97079
PM7_Electronic_Energy_ev	-7915.00553
PM7_Dipole_Debye	3.55919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	194.86
PM7_COSMO_Volue_cubic_ang	189.85
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.6180922219628893
OPENEYE_Name	propyl (2~{R})-2-sulfanylpropanoate
SMILES	C(=O)(C(C)S)OCCC
Canonical_SMILES	CCCOC(=O)[C@H](S)C
InChI	1/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3
InChI_3D	1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3/t5-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9/rA:21cCCCCCCOOSHHHHHHHHHHHH/rB:;;s2;s4;s1s3;d1;s1s5;s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-.067,-1.116,0;-1.366,.134,0;
Duplicates	ChEBI193663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193663_s0.sdf