CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184714 (99412)

Formula C₇H₆O₅S

MW 202.18

InChIKey WDOSEAHELFTJRC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.7615

PSA 89.05

MR 44.0503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.16886

PM7_Total_Energy_ev -2593.198

PM7_Electronic_Energy_ev -12634.31353

PM7_Dipole_Debye 5.37891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 201.81

PM7_COSMO_Volue_cubic_ang 203.44

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -5.6115

PM7_Electronigativity_ev 5.6115

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 3.5022725225225226

OPENEYE_Name (3-formylphenyl) hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)C=O

Canonical_SMILES O=Cc1cccc(c1)OS(=O)(=O)O

InChI 1/C7H6O5S/c8-5-6-2-1-3-7(4-6)12-13(9,10)11/h1-5H,(H,9,10,11)/f/h9H

InChI_3D 1S/C7H6O5S/c8-5-6-2-1-3-7(4-6)12-13(9,10)11/h1-5H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,7,5,6,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:19nCCCCCCCOOOOOSHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;;;;s6;d9d10s11s12;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1651,4.5104,0;

Duplicates ChEBI184714

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.sdf

Formula	C₇H₆O₅S
MW	202.18
InChIKey	WDOSEAHELFTJRC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.7615
PSA	89.05
MR	44.0503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.16886
PM7_Total_Energy_ev	-2593.198
PM7_Electronic_Energy_ev	-12634.31353
PM7_Dipole_Debye	5.37891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	201.81
PM7_COSMO_Volue_cubic_ang	203.44
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-5.6115
PM7_Electronigativity_ev	5.6115
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	3.5022725225225226
OPENEYE_Name	(3-formylphenyl) hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)C=O
Canonical_SMILES	O=Cc1cccc(c1)OS(=O)(=O)O
InChI	1/C7H6O5S/c8-5-6-2-1-3-7(4-6)12-13(9,10)11/h1-5H,(H,9,10,11)/f/h9H
InChI_3D	1S/C7H6O5S/c8-5-6-2-1-3-7(4-6)12-13(9,10)11/h1-5H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,11,12,13/E:(9,10,11)/F:1,2,3,4,7,5,6,8,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:19nCCCCCCCOOOOOSHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;d7;;;;s6;d9d10s11s12;s1;s2;s3;s4;s7;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1651,4.5104,0;
Duplicates	ChEBI184714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184714.sdf