CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179839 (95768)

Formula C₁₀H₁₀O₇S

MW 274.24

InChIKey DCMKMHVTKFJMAU-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

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 -0.22

logP 2.0554

PSA 118.51

MR 61.8246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.02308

PM7_Total_Energy_ev -3606.32485

PM7_Electronic_Energy_ev -20829.59056

PM7_Dipole_Debye 3.5254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 271.12

PM7_COSMO_Volue_cubic_ang 286.76

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 3.283604068998678

OPENEYE_Name (~{E})-3-(4-methoxy-3-sulfooxy-phenyl)prop-2-enoic acid

SMILES c1cc(c(cc1C=CC(=O)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(cc1OS(=O)(=O)O)/C=C/C(=O)O

InChI 1/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/f/h11,13H

InChI_3D 1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+

AuxInfo 1/1/N:10,1,7,2,8,3,4,5,6,9,11,14,12,13,15,16,17,18/E:(11,12)(13,14,15)/F:10,1,7,2,8,3,4,5,6,9,14,11,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:28nCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;;;s9;;s5s10;s6;d12d13s15s17;s1;s2;s3;s7;s8;s10;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;3.4634,-1.0063,0;1.366,3.3944,0;.366,5.1264,0;4.3316,.4925,0;1.7321,4.7604,0;-2.3856,2.3732,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.7642,.2418,0;2.1651,4.5104,0;

Duplicates ChEBI179839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.sdf

Formula	C₁₀H₁₀O₇S
MW	274.24
InChIKey	DCMKMHVTKFJMAU-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
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	-0.22
logP	2.0554
PSA	118.51
MR	61.8246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.02308
PM7_Total_Energy_ev	-3606.32485
PM7_Electronic_Energy_ev	-20829.59056
PM7_Dipole_Debye	3.5254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	271.12
PM7_COSMO_Volue_cubic_ang	286.76
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	3.283604068998678
OPENEYE_Name	(~{E})-3-(4-methoxy-3-sulfooxy-phenyl)prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(cc1OS(=O)(=O)O)/C=C/C(=O)O
InChI	1/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/f/h11,13H
InChI_3D	1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
AuxInfo	1/1/N:10,1,7,2,8,3,4,5,6,9,11,14,12,13,15,16,17,18/E:(11,12)(13,14,15)/F:10,1,7,2,8,3,4,5,6,9,14,11,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:28nCCCCCCCCCCOOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;d9;;;s9;;s5s10;s6;d12d13s15s17;s1;s2;s3;s7;s8;s10;s10;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;3.4634,-1.0063,0;1.366,3.3944,0;.366,5.1264,0;4.3316,.4925,0;1.7321,4.7604,0;-2.3856,2.3732,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.7642,.2418,0;2.1651,4.5104,0;
Duplicates	ChEBI179839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179839.sdf