CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193823 (107145)

Formula C₉H₁₀O₅S

MW 230.24

InChIKey CTHYABLZNPURFX-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 2.3056

PSA 92.21

MR 54.9838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.87394

PM7_Total_Energy_ev -2893.02906

PM7_Electronic_Energy_ev -14942.83166

PM7_Dipole_Debye 3.89806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 245.19

PM7_COSMO_Volue_cubic_ang 246.65

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.595

PM7_Global_Hardness_ev 4.2975

PM7_Global_Softness_ev 0.2326934264107039

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.074375

PM7_Electrophilicity_ev 2.8341082315299593

OPENEYE_Name [(~{E})-3-(4-hydroxyphenyl)allyl] hydrogen sulfate

SMILES c1cc(ccc1C=CCOS(=O)(=O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/COS(=O)(=O)O

InChI 1/C9H10O5S/c10-9-5-3-8(4-6-9)2-1-7-14-15(11,12)13/h1-6,10H,7H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C9H10O5S/c10-9-5-3-8(4-6-9)2-1-7-14-15(11,12)13/h1-6,10H,7H2,(H,11,12,13)/b2-1+

AuxInfo 1/1/N:8,7,1,2,3,4,9,5,6,12,10,11,13,14,15/E:(3,4)(5,6)(11,12,13)/F:8,7,1,2,3,4,9,5,6,12,13,10,11,14,15/E:(3,4)(5,6)(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s6;;s9;d10d11s13s14;s1;s2;s3;s4;s7;s8;s9;s9;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.866,-4.5,0;-.134,-4.5,0;0,3.0104,0;.866,-5.5,0;.866,-3.5,0;.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-5.75,0;

Duplicates ChEBI193823;ChEBI194036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.sdf

Formula	C₉H₁₀O₅S
MW	230.24
InChIKey	CTHYABLZNPURFX-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	2.3056
PSA	92.21
MR	54.9838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.87394
PM7_Total_Energy_ev	-2893.02906
PM7_Electronic_Energy_ev	-14942.83166
PM7_Dipole_Debye	3.89806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	245.19
PM7_COSMO_Volue_cubic_ang	246.65
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.595
PM7_Global_Hardness_ev	4.2975
PM7_Global_Softness_ev	0.2326934264107039
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.074375
PM7_Electrophilicity_ev	2.8341082315299593
OPENEYE_Name	[(~{E})-3-(4-hydroxyphenyl)allyl] hydrogen sulfate
SMILES	c1cc(ccc1C=CCOS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/COS(=O)(=O)O
InChI	1/C9H10O5S/c10-9-5-3-8(4-6-9)2-1-7-14-15(11,12)13/h1-6,10H,7H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C9H10O5S/c10-9-5-3-8(4-6-9)2-1-7-14-15(11,12)13/h1-6,10H,7H2,(H,11,12,13)/b2-1+
AuxInfo	1/1/N:8,7,1,2,3,4,9,5,6,12,10,11,13,14,15/E:(3,4)(5,6)(11,12,13)/F:8,7,1,2,3,4,9,5,6,12,13,10,11,14,15/E:(3,4)(5,6)(12,13)/CRV:15.6/rA:25nCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s6;;s9;d10d11s13s14;s1;s2;s3;s4;s7;s8;s9;s9;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.866,-4.5,0;-.134,-4.5,0;0,3.0104,0;.866,-5.5,0;.866,-3.5,0;.866,-4.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.366,-2.5,0;.366,-2.5,0;-.433,3.2604,0;1.299,-5.75,0;
Duplicates	ChEBI193823;ChEBI194036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193823.sdf