CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188833 (103117)

Formula C₆H₈O₄S

MW 176.19

InChIKey IKOFDMGPFDDETP-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 0.7926

PSA 99.9

MR 41.6166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.32126

PM7_Total_Energy_ev -2203.05419

PM7_Electronic_Energy_ev -10140.69442

PM7_Dipole_Debye 2.13287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.624

PM7_COSMO_Area_square_ang 192.08

PM7_COSMO_Volue_cubic_ang 195.14

PM7_Electron_Affinity_ev 1.624

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 3.778380392156863

OPENEYE_Name (~{Z})-2-ethylsulfanylbut-2-enedioic acid

SMILES C(=C(C(=O)O)SCC)C(=O)O

Canonical_SMILES CCS/C(=CC(=O)O)/C(=O)O

InChI 1/C6H8O4S/c1-2-11-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H8O4S/c1-2-11-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-

AuxInfo 1/1/N:5,6,1,2,3,4,7,9,8,10,11/E:(7,8)(9,10)/F:5,6,1,2,3,4,9,7,10,8,11/rA:19nCCCCCCOOOOSHHHHHHHH/rB:w1;s1;s2;;s5;d3;d4;s3;s4;s2s6;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-2.5981,0;-2,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;-1.5,-.866,0;.5,0,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-.25,2.1651,0;1.25,-2.1651,0;

Duplicates ChEBI188833

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.sdf

Formula	C₆H₈O₄S
MW	176.19
InChIKey	IKOFDMGPFDDETP-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	0.7926
PSA	99.9
MR	41.6166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.32126
PM7_Total_Energy_ev	-2203.05419
PM7_Electronic_Energy_ev	-10140.69442
PM7_Dipole_Debye	2.13287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.624
PM7_COSMO_Area_square_ang	192.08
PM7_COSMO_Volue_cubic_ang	195.14
PM7_Electron_Affinity_ev	1.624
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	3.778380392156863
OPENEYE_Name	(~{Z})-2-ethylsulfanylbut-2-enedioic acid
SMILES	C(=C(C(=O)O)SCC)C(=O)O
Canonical_SMILES	CCS/C(=CC(=O)O)/C(=O)O
InChI	1/C6H8O4S/c1-2-11-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H8O4S/c1-2-11-4(6(9)10)3-5(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/b4-3-
AuxInfo	1/1/N:5,6,1,2,3,4,7,9,8,10,11/E:(7,8)(9,10)/F:5,6,1,2,3,4,9,7,10,8,11/rA:19nCCCCCCOOOOSHHHHHHHH/rB:w1;s1;s2;;s5;d3;d4;s3;s4;s2s6;s1;s5;s5;s5;s6;s6;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-2.5981,0;-2,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;-1.5,-.866,0;.5,0,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-2.433,-1.4821,0;-1.567,-1.9821,0;-.25,2.1651,0;1.25,-2.1651,0;
Duplicates	ChEBI188833
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188833.sdf