CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191883 (105604)

Formula C₁₀H₁₀O₆S

MW 258.25

InChIKey JOUNAVMUZBIISX-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 2.0548

PSA 109.28

MR 59.5396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.79474

PM7_Total_Energy_ev -3311.24956

PM7_Electronic_Energy_ev -18868.26227

PM7_Dipole_Debye 5.02457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 257.64

PM7_COSMO_Volue_cubic_ang 276.14

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -5.486

PM7_Electronigativity_ev 5.486

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 3.32481175430844

OPENEYE_Name (~{Z})-3-phenyl-2-(sulfooxymethyl)prop-2-enoic acid

SMILES c1ccc(cc1)C=C(C(=O)O)COS(=O)(=O)O

Canonical_SMILES OC(=O)/C(=Cc1ccccc1)/COS(=O)(=O)O

InChI 1/C10H10O6S/c11-10(12)9(7-16-17(13,14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)(H,13,14,15)/f/h11,13H

InChI_3D 1S/C10H10O6S/c11-10(12)9(7-16-17(13,14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)(H,13,14,15)/b9-6-

AuxInfo 1/1/N:1,2,3,4,5,7,10,6,8,9,11,14,12,13,15,16,17/E:(2,3)(4,5)(11,12)(13,14,15)/F:1,2,3,4,5,7,10,6,8,9,14,11,15,12,13,16,17/E:(2,3)(4,5)(14,15)/CRV:17.6/rA:27nCCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;;;s9;;s10;d12d13s15s16;s1;s2;s3;s4;s5;s7;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;-3.9641,3.6264,0;-2.9641,1.8944,0;0,5.7604,0;-4.3301,2.2604,0;-2.5981,3.2604,0;-3.4641,2.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;0,6.2604,0;-4.7631,2.5104,0;

Duplicates ChEBI191883

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.sdf

Formula	C₁₀H₁₀O₆S
MW	258.25
InChIKey	JOUNAVMUZBIISX-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	2.0548
PSA	109.28
MR	59.5396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.79474
PM7_Total_Energy_ev	-3311.24956
PM7_Electronic_Energy_ev	-18868.26227
PM7_Dipole_Debye	5.02457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	257.64
PM7_COSMO_Volue_cubic_ang	276.14
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-5.486
PM7_Electronigativity_ev	5.486
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	3.32481175430844
OPENEYE_Name	(~{Z})-3-phenyl-2-(sulfooxymethyl)prop-2-enoic acid
SMILES	c1ccc(cc1)C=C(C(=O)O)COS(=O)(=O)O
Canonical_SMILES	OC(=O)/C(=Cc1ccccc1)/COS(=O)(=O)O
InChI	1/C10H10O6S/c11-10(12)9(7-16-17(13,14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)(H,13,14,15)/f/h11,13H
InChI_3D	1S/C10H10O6S/c11-10(12)9(7-16-17(13,14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)(H,13,14,15)/b9-6-
AuxInfo	1/1/N:1,2,3,4,5,7,10,6,8,9,11,14,12,13,15,16,17/E:(2,3)(4,5)(11,12)(13,14,15)/F:1,2,3,4,5,7,10,6,8,9,14,11,15,12,13,16,17/E:(2,3)(4,5)(14,15)/CRV:17.6/rA:27nCCCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;d9;;;s9;;s10;d12d13s15s16;s1;s2;s3;s4;s5;s7;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-1.7321,5.7604,0;-3.9641,3.6264,0;-2.9641,1.8944,0;0,5.7604,0;-4.3301,2.2604,0;-2.5981,3.2604,0;-3.4641,2.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;0,6.2604,0;-4.7631,2.5104,0;
Duplicates	ChEBI191883
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191883.sdf