CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185836 (100423)

Formula C₅H₁₀O₄S

MW 166.19

InChIKey WVLPKGBPZUEMQU-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 1.8528

PSA 71.98

MR 37.2958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.06866

PM7_Total_Energy_ev -2107.0499

PM7_Electronic_Energy_ev -9634.65864

PM7_Dipole_Debye 4.70682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 190.81

PM7_COSMO_Volue_cubic_ang 186.03

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 9.812

PM7_Global_Hardness_ev 4.906

PM7_Global_Softness_ev 0.20383204239706482

PM7_Chemical_Potential_ev -5.083

PM7_Electronigativity_ev 5.083

PM7_Back_Donation_Energy_ev -1.2265

PM7_Electrophilicity_ev 2.6331929270281287

OPENEYE_Name 3-methylbut-2-enyl hydrogen sulfate

SMILES C(=C(C)C)COS(=O)(=O)O

Canonical_SMILES CC(=CCOS(=O)(=O)O)C

InChI 1/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/f/h6H

InChI_3D 1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)

AuxInfo 1/1/N:3,4,1,5,2,6,7,8,9,10/E:(1,2)(6,7,8)/F:3,4,1,5,2,8,6,7,9,10/E:(1,2)(7,8)/CRV:10.6/rA:20nCCCCCOOOOSHHHHHHHHHH/rB:d1;s2;s2;s1;;;;s5;d6d7s8s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-2.366,2.0981,0;-.634,3.0981,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-2.5,3.4641,0;

Duplicates ChEBI185836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.sdf

Formula	C₅H₁₀O₄S
MW	166.19
InChIKey	WVLPKGBPZUEMQU-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	1.8528
PSA	71.98
MR	37.2958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.06866
PM7_Total_Energy_ev	-2107.0499
PM7_Electronic_Energy_ev	-9634.65864
PM7_Dipole_Debye	4.70682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	190.81
PM7_COSMO_Volue_cubic_ang	186.03
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	9.812
PM7_Global_Hardness_ev	4.906
PM7_Global_Softness_ev	0.20383204239706482
PM7_Chemical_Potential_ev	-5.083
PM7_Electronigativity_ev	5.083
PM7_Back_Donation_Energy_ev	-1.2265
PM7_Electrophilicity_ev	2.6331929270281287
OPENEYE_Name	3-methylbut-2-enyl hydrogen sulfate
SMILES	C(=C(C)C)COS(=O)(=O)O
Canonical_SMILES	CC(=CCOS(=O)(=O)O)C
InChI	1/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/f/h6H
InChI_3D	1S/C5H10O4S/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)
AuxInfo	1/1/N:3,4,1,5,2,6,7,8,9,10/E:(1,2)(6,7,8)/F:3,4,1,5,2,8,6,7,9,10/E:(1,2)(7,8)/CRV:10.6/rA:20nCCCCCOOOOSHHHHHHHHHH/rB:d1;s2;s2;s1;;;;s5;d6d7s8s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-2.366,2.0981,0;-.634,3.0981,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.933,.616,0;-.067,1.116,0;-2.5,3.4641,0;
Duplicates	ChEBI185836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185836.sdf