CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184567 (99269)

Formula C₄H₁₀O₄S

MW 154.18

InChIKey ZTHQBROSBNNGPU-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 5

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 -0.3

logP 1.6867

PSA 71.98

MR 32.9628

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.74911

PM7_Total_Energy_ev -1984.69586

PM7_Electronic_Energy_ev -8677.81509

PM7_Dipole_Debye 3.84619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.498

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 179.37

PM7_COSMO_Volue_cubic_ang 170.95

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 11.498

PM7_Energy_Gap_ev 11.351

PM7_Global_Hardness_ev 5.6755

PM7_Global_Softness_ev 0.1761959298740199

PM7_Chemical_Potential_ev -5.8225

PM7_Electronigativity_ev 5.8225

PM7_Back_Donation_Energy_ev -1.418875

PM7_Electrophilicity_ev 2.9866537089243237

OPENEYE_Name butyl hydrogen sulfate

SMILES CCCCOS(=O)(=O)O

Canonical_SMILES CCCCOS(=O)(=O)O

InChI 1/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)/f/h5H

InChI_3D 1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,7,5,6,8,9/E:(6,7)/CRV:9.6/rA:19nCCCCOOOOSHHHHHHHHHH/rB:s1;s2;s3;;;;s4;d5d6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;0,1,0;0,2,0;0,3,0;-1,5,0;1,5,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.433,6.25,0;

Duplicates ChEBI184567

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.sdf

Formula	C₄H₁₀O₄S
MW	154.18
InChIKey	ZTHQBROSBNNGPU-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	5
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	-0.3
logP	1.6867
PSA	71.98
MR	32.9628
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.74911
PM7_Total_Energy_ev	-1984.69586
PM7_Electronic_Energy_ev	-8677.81509
PM7_Dipole_Debye	3.84619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.498
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	179.37
PM7_COSMO_Volue_cubic_ang	170.95
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	11.498
PM7_Energy_Gap_ev	11.351
PM7_Global_Hardness_ev	5.6755
PM7_Global_Softness_ev	0.1761959298740199
PM7_Chemical_Potential_ev	-5.8225
PM7_Electronigativity_ev	5.8225
PM7_Back_Donation_Energy_ev	-1.418875
PM7_Electrophilicity_ev	2.9866537089243237
OPENEYE_Name	butyl hydrogen sulfate
SMILES	CCCCOS(=O)(=O)O
Canonical_SMILES	CCCCOS(=O)(=O)O
InChI	1/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)/f/h5H
InChI_3D	1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:1,2,3,4,7,5,6,8,9/E:(6,7)/CRV:9.6/rA:19nCCCCOOOOSHHHHHHHHHH/rB:s1;s2;s3;;;;s4;d5d6s7s8;s1;s1;s1;s2;s2;s3;s3;s4;s4;s7;/rC:;0,1,0;0,2,0;0,3,0;-1,5,0;1,5,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.433,6.25,0;
Duplicates	ChEBI184567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184567.sdf