CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194033 (107366)

Formula C₉H₁₀O₆S

MW 246.23

InChIKey NSWQXFWOLRAIRR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 1.6601

PSA 112.44

MR 56.7456

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.43327

PM7_Total_Energy_ev -3187.99396

PM7_Electronic_Energy_ev -17898.47202

PM7_Dipole_Debye 7.16681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 243.82

PM7_COSMO_Volue_cubic_ang 253.06

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -5.312

PM7_Electronigativity_ev 5.312

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 3.1049014084507043

OPENEYE_Name [2-hydroxy-3-[(~{E})-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(c(c(c1)OS(=O)(=O)O)O)C=CCO

Canonical_SMILES OC/C=C/c1cccc(c1O)OS(=O)(=O)O

InChI 1/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1-5,10-11H,6H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1-5,10-11H,6H2,(H,12,13,14)/b4-2+

AuxInfo 1/1/N:1,8,2,7,3,9,4,5,6,13,12,10,11,14,15,16/E:(12,13,14)/F:1,8,2,7,3,9,4,5,6,13,12,14,10,11,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;;;s6;s9;;s5;d10d11s14s15;s1;s2;s3;s7;s8;s9;s9;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-4.3345,2.4925,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-.433,3.2604,0;-4.7668,2.2412,0;4.1132,.8681,0;

Duplicates ChEBI194033

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.sdf

Formula	C₉H₁₀O₆S
MW	246.23
InChIKey	NSWQXFWOLRAIRR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	1.6601
PSA	112.44
MR	56.7456
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.43327
PM7_Total_Energy_ev	-3187.99396
PM7_Electronic_Energy_ev	-17898.47202
PM7_Dipole_Debye	7.16681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	243.82
PM7_COSMO_Volue_cubic_ang	253.06
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-5.312
PM7_Electronigativity_ev	5.312
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	3.1049014084507043
OPENEYE_Name	[2-hydroxy-3-[(~{E})-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(c(c(c1)OS(=O)(=O)O)O)C=CCO
Canonical_SMILES	OC/C=C/c1cccc(c1O)OS(=O)(=O)O
InChI	1/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1-5,10-11H,6H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C9H10O6S/c10-6-2-4-7-3-1-5-8(9(7)11)15-16(12,13)14/h1-5,10-11H,6H2,(H,12,13,14)/b4-2+
AuxInfo	1/1/N:1,8,2,7,3,9,4,5,6,13,12,10,11,14,15,16/E:(12,13,14)/F:1,8,2,7,3,9,4,5,6,13,12,14,10,11,15,16/E:(13,14)/CRV:16.6/rA:26nCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;w7;s8;;;s6;s9;;s5;d10d11s14s15;s1;s2;s3;s7;s8;s9;s9;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-4.3345,2.4925,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-3.7158,1.5613,0;-3.2183,2.4288,0;-.433,3.2604,0;-4.7668,2.2412,0;4.1132,.8681,0;
Duplicates	ChEBI194033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194033.sdf