CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180725 (96512)

Formula C₉H₁₂O₅S

MW 232.25

InChIKey MKBJQFWSHNXYFZ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.52

PSA 81.21

MR 54.9278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.72271

PM7_Total_Energy_ev -2920.31039

PM7_Electronic_Energy_ev -16775.70242

PM7_Dipole_Debye 3.52522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 241.37

PM7_COSMO_Volue_cubic_ang 255.77

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.647136143745681

OPENEYE_Name (4-ethyl-2-methoxy-phenyl) hydrogen sulfate

SMILES c1cc(c(cc1CC)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(CC)ccc1OS(=O)(=O)O

InChI 1/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)/f/h10H

InChI_3D 1S/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13,14,15/E:(10,11,12)/F:7,8,9,1,2,3,4,5,6,12,10,11,13,14,15/E:(11,12)/CRV:15.6/rA:27nCCCCCCCCCOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;;;;s6s8;s5;d10d11s12s14;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;.866,3.5104,0;1.7328,-.0038,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;-4.1132,.8681,0;

Duplicates ChEBI180725

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.sdf

Formula	C₉H₁₂O₅S
MW	232.25
InChIKey	MKBJQFWSHNXYFZ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.52
PSA	81.21
MR	54.9278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.72271
PM7_Total_Energy_ev	-2920.31039
PM7_Electronic_Energy_ev	-16775.70242
PM7_Dipole_Debye	3.52522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	241.37
PM7_COSMO_Volue_cubic_ang	255.77
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.647136143745681
OPENEYE_Name	(4-ethyl-2-methoxy-phenyl) hydrogen sulfate
SMILES	c1cc(c(cc1CC)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(CC)ccc1OS(=O)(=O)O
InChI	1/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)/f/h10H
InChI_3D	1S/C9H12O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h4-6H,3H2,1-2H3,(H,10,11,12)
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10,11,12,13,14,15/E:(10,11,12)/F:7,8,9,1,2,3,4,5,6,12,10,11,13,14,15/E:(11,12)/CRV:15.6/rA:27nCCCCCCCCCOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4s7;;;;s6s8;s5;d10d11s12s14;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;.866,3.5104,0;1.7328,-.0038,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1654,-.2544,0;1.9834,.4289,0;-4.1132,.8681,0;
Duplicates	ChEBI180725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180725.sdf