CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185172 (99831)

Formula C₉H₁₀O₇S

MW 262.23

InChIKey IFFSTUJRUZMSDG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP 1.8658

PSA 118.51

MR 57.3723

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.51591

PM7_Total_Energy_ev -3483.72445

PM7_Electronic_Energy_ev -20330.93374

PM7_Dipole_Debye 5.38154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 249.57

PM7_COSMO_Volue_cubic_ang 268.9

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -5.2545

PM7_Electronigativity_ev 5.2545

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 3.1760922868975037

OPENEYE_Name (5-acetyl-4-hydroxy-2-methoxy-phenyl) hydrogen sulfate

SMILES c1c(c(cc(c1OS(=O)(=O)O)OC)O)C(=O)C

Canonical_SMILES COc1cc(O)c(cc1OS(=O)(=O)O)C(=O)C

InChI 1/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)

AuxInfo 1/1/N:8,9,1,2,7,3,5,6,4,10,13,11,12,14,15,16,17/E:(12,13,14)/F:8,9,1,2,7,3,5,6,4,10,13,14,11,12,15,16,17/E:(13,14)/CRV:17.6/rA:27nCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s7;;d7;;;s5;;s6s9;s4;d11d12s14s16;s1;s2;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,3.5104,0;-.866,-1.5,0;-2.7476,1.0061,0;-3.7527,2.7352,0;1.7328,-.0038,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.1132,.8681,0;

Duplicates ChEBI185172

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.sdf

Formula	C₉H₁₀O₇S
MW	262.23
InChIKey	IFFSTUJRUZMSDG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	1.8658
PSA	118.51
MR	57.3723
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.51591
PM7_Total_Energy_ev	-3483.72445
PM7_Electronic_Energy_ev	-20330.93374
PM7_Dipole_Debye	5.38154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	249.57
PM7_COSMO_Volue_cubic_ang	268.9
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-5.2545
PM7_Electronigativity_ev	5.2545
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	3.1760922868975037
OPENEYE_Name	(5-acetyl-4-hydroxy-2-methoxy-phenyl) hydrogen sulfate
SMILES	c1c(c(cc(c1OS(=O)(=O)O)OC)O)C(=O)C
Canonical_SMILES	COc1cc(O)c(cc1OS(=O)(=O)O)C(=O)C
InChI	1/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)
AuxInfo	1/1/N:8,9,1,2,7,3,5,6,4,10,13,11,12,14,15,16,17/E:(12,13,14)/F:8,9,1,2,7,3,5,6,4,10,13,14,11,12,15,16,17/E:(13,14)/CRV:17.6/rA:27nCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s7;;d7;;;s5;;s6s9;s4;d11d12s14s16;s1;s2;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,1.5027,0;;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,3.5104,0;-.866,-1.5,0;-2.7476,1.0061,0;-3.7527,2.7352,0;1.7328,-.0038,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-1.3001,.2469,0;1.3012,1.7514,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;-4.1132,.8681,0;
Duplicates	ChEBI185172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185172.sdf