CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193863_s0 (107189)

Formula C₁₀H₁₀O₈S

MW 290.24

InChIKey PSQFJOWKPNYQQI-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 1.4821

PSA 131.04

MR 60.4776

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.12139

PM7_Total_Energy_ev -3900.52218

PM7_Electronic_Energy_ev -23038.52887

PM7_Dipole_Debye 3.99191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.874

PM7_COSMO_Area_square_ang 275.87

PM7_COSMO_Volue_cubic_ang 297.27

PM7_Electron_Affinity_ev 0.874

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 3.1264879577220746

OPENEYE_Name (2~{R},3~{S})-3-(3-methoxy-4-sulfooxy-phenyl)oxirane-2-carboxylic acid

SMILES c1cc(c(cc1C2C(O2)C(=O)O)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(ccc1OS(=O)(=O)O)[C@@H]1O[C@H]1C(=O)O

InChI 1/C10H10O8S/c1-16-7-4-5(8-9(17-8)10(11)12)2-3-6(7)18-19(13,14)15/h2-4,8-9H,1H3,(H,11,12)(H,13,14,15)/f/h11,13H

InChI_3D 1S/C10H10O8S/c1-16-7-4-5(8-9(17-8)10(11)12)2-3-6(7)18-19(13,14)15/h2-4,8-9H,1H3,(H,11,12)(H,13,14,15)/t8-,9+/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,5,6,8,9,7,11,15,12,13,16,17,14,18,19/E:(11,12)(13,14,15)/F:10,1,2,3,4,5,6,8,9,7,15,11,16,12,13,17,14,18,19/E:(14,15)/CRV:19.6/rA:29cCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;d7;;;s8s9;s7;;s6s10;s5;d12d13s16s18;s1;s2;s3;s8;s9;s10;s10;s10;s15;s16;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;-3.2503,-1.5925,0;2.7055,-.302,0;-3.6515,2.7857,0;-5.6224,2.4457,0;.5,.8682,0;2.1143,1.326,0;-4.807,3.6011,0;-3.4232,-.6076,0;-4.467,1.6302,0;-4.637,2.6157,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;2.5843,1.4967,0;-4.4228,3.9211,0;

Duplicates ChEBI193863_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.sdf

Formula	C₁₀H₁₀O₈S
MW	290.24
InChIKey	PSQFJOWKPNYQQI-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	1.4821
PSA	131.04
MR	60.4776
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.12139
PM7_Total_Energy_ev	-3900.52218
PM7_Electronic_Energy_ev	-23038.52887
PM7_Dipole_Debye	3.99191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.874
PM7_COSMO_Area_square_ang	275.87
PM7_COSMO_Volue_cubic_ang	297.27
PM7_Electron_Affinity_ev	0.874
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	3.1264879577220746
OPENEYE_Name	(2~{R},3~{S})-3-(3-methoxy-4-sulfooxy-phenyl)oxirane-2-carboxylic acid
SMILES	c1cc(c(cc1C2C(O2)C(=O)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)[C@@H]1O[C@H]1C(=O)O
InChI	1/C10H10O8S/c1-16-7-4-5(8-9(17-8)10(11)12)2-3-6(7)18-19(13,14)15/h2-4,8-9H,1H3,(H,11,12)(H,13,14,15)/f/h11,13H
InChI_3D	1S/C10H10O8S/c1-16-7-4-5(8-9(17-8)10(11)12)2-3-6(7)18-19(13,14)15/h2-4,8-9H,1H3,(H,11,12)(H,13,14,15)/t8-,9+/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,5,6,8,9,7,11,15,12,13,16,17,14,18,19/E:(11,12)(13,14,15)/F:10,1,2,3,4,5,6,8,9,7,15,11,16,12,13,17,14,18,19/E:(14,15)/CRV:19.6/rA:29cCCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;;d7;;;s8s9;s7;;s6s10;s5;d12d13s16s18;s1;s2;s3;s8;s9;s10;s10;s10;s15;s16;/rC:-1.1157,1.3258,0;-2.0542,1.6712,0;-1.7104,-.3042,0;-.9399,.3413,0;-2.8247,1.0257,0;-2.6567,.0347,0;1.9399,.3413,0;;1,0,0;-3.2503,-1.5925,0;2.7055,-.302,0;-3.6515,2.7857,0;-5.6224,2.4457,0;.5,.8682,0;2.1143,1.326,0;-4.807,3.6011,0;-3.4232,-.6076,0;-4.467,1.6302,0;-4.637,2.6157,0;-.7325,1.6469,0;-2.14,2.1638,0;-1.6225,-.7964,0;-.0866,-.4924,0;1.0866,-.4924,0;-2.7578,-1.506,0;-3.7428,-1.679,0;-3.1638,-2.085,0;2.5843,1.4967,0;-4.4228,3.9211,0;
Duplicates	ChEBI193863_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193863_s0.sdf