CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1438 (336)

Formula C₄H₈O₂S

MW 120.17

InChIKey CAOMCZAIALVUPA-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.8241

PSA 62.6

MR 30.7048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.84951

PM7_Total_Energy_ev -1367.30007

PM7_Electronic_Energy_ev -5427.92482

PM7_Dipole_Debye 3.26645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 150.4

PM7_COSMO_Volue_cubic_ang 146.48

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.18903326427256

OPENEYE_Name 3-methylsulfanylpropanoic acid

SMILES C(=O)(CCSC)O

Canonical_SMILES CSCCC(=O)O

InChI 1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(5,6)/F:2,3,4,1,6,5,7/rA:15nCCCCOOSHHHHHHHH/rB:;s1;s3;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;

Duplicates ChEBI1438

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.sdf

Formula	C₄H₈O₂S
MW	120.17
InChIKey	CAOMCZAIALVUPA-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.8241
PSA	62.6
MR	30.7048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.84951
PM7_Total_Energy_ev	-1367.30007
PM7_Electronic_Energy_ev	-5427.92482
PM7_Dipole_Debye	3.26645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	150.4
PM7_COSMO_Volue_cubic_ang	146.48
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.18903326427256
OPENEYE_Name	3-methylsulfanylpropanoic acid
SMILES	C(=O)(CCSC)O
Canonical_SMILES	CSCCC(=O)O
InChI	1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(5,6)/F:2,3,4,1,6,5,7/rA:15nCCCCOOSHHHHHHHH/rB:;s1;s3;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-2,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.5,-2.5981,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.25,1.299,0;
Duplicates	ChEBI1438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1438.sdf