CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47872_s0 (13850)

Formula C₃H₆O₂S

MW 106.14

InChIKey PMNLUUOXGOOLSP-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0

logP 0.3893

PSA 76.1

MR 26.2358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.38084

PM7_Total_Energy_ev -1217.36997

PM7_Electronic_Energy_ev -4369.704

PM7_Dipole_Debye 3.30467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 133.04

PM7_COSMO_Volue_cubic_ang 124.45

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.8042513431441254

OPENEYE_Name (2~{R})-2-sulfanylpropanoic acid

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

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

InChI 1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/f/h4H

InChI_3D 1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12cCCCOOSHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;

Duplicates ChEBI47872_s0;ChEBI47873;ChEBI47874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.sdf

Formula	C₃H₆O₂S
MW	106.14
InChIKey	PMNLUUOXGOOLSP-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0
logP	0.3893
PSA	76.1
MR	26.2358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.38084
PM7_Total_Energy_ev	-1217.36997
PM7_Electronic_Energy_ev	-4369.704
PM7_Dipole_Debye	3.30467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	133.04
PM7_COSMO_Volue_cubic_ang	124.45
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.8042513431441254
OPENEYE_Name	(2~{R})-2-sulfanylpropanoic acid
SMILES	C(=O)(C(C)S)O
Canonical_SMILES	C[C@H](C(=O)O)S
InChI	1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(4,5)/F:2,3,1,5,4,6/rA:12cCCCOOSHHHHHH/rB:;s1s2;d1;s1;s3;s2;s2;s2;s3;s5;s6;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.5,.866,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-1.366,.134,0;
Duplicates	ChEBI47872_s0;ChEBI47873;ChEBI47874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47872_s0.sdf