CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194041 (107371)

Formula C₁₄H₁₈O₉S

MW 362.35

InChIKey ITQRLNLWFDTZPT-FQFUPTBWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP 2.1225

PSA 158.97

MR 83.8656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.03282

PM7_Total_Energy_ev -4797.02616

PM7_Electronic_Energy_ev -33515.28508

PM7_Dipole_Debye 4.95885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.257

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 351.17

PM7_COSMO_Volue_cubic_ang 395.35

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 9.257

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.6415957494912954

OPENEYE_Name 2-[4,6-dihydroxy-2-methoxy-3-[(~{E})-3-methyl-4-sulfooxy-but-2-enyl]phenyl]acetic acid

SMILES c1c(c(c(c(c1O)CC(=O)O)OC)CC=C(C)COS(=O)(=O)O)O

Canonical_SMILES COc1c(C/C=C(/COS(=O)(=O)O)C)c(O)cc(c1CC(=O)O)O

InChI 1/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)/f/h17,19H

InChI_3D 1S/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)/b8-3+

AuxInfo 1/1/N:10,11,7,12,13,1,14,8,2,3,4,5,9,6,18,19,15,20,16,17,21,22,23,24/E:(17,18)(19,20,21)/F:10,11,7,12,13,1,14,8,2,3,4,5,9,6,18,19,20,15,21,16,17,22,23,24/E:(20,21)/CRV:24.6/rA:42nCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s8;;s2s7;s3s9;s8;d9;;;s4;s5;s9;;s6s11;s14;d16d17s21s23;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;-3.4641,.995,0;3.467,1.995,0;-4.4582,-1.0079,0;-2.4582,-1.002,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;-3.4552,-2.005,0;0,3.0104,0;-3.4611,-.005,0;-3.4582,-1.005,0;0,-.5,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.9641,.9936,0;-2.9641,.9965,0;-2.1662,.2456,0;2.1662,.2456,0;3.0392,3.7463,0;-3.8875,-2.2562,0;

Duplicates ChEBI194041

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.sdf

Formula	C₁₄H₁₈O₉S
MW	362.35
InChIKey	ITQRLNLWFDTZPT-FQFUPTBWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	2.1225
PSA	158.97
MR	83.8656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.03282
PM7_Total_Energy_ev	-4797.02616
PM7_Electronic_Energy_ev	-33515.28508
PM7_Dipole_Debye	4.95885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.257
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	351.17
PM7_COSMO_Volue_cubic_ang	395.35
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	9.257
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.6415957494912954
OPENEYE_Name	2-[4,6-dihydroxy-2-methoxy-3-[(~{E})-3-methyl-4-sulfooxy-but-2-enyl]phenyl]acetic acid
SMILES	c1c(c(c(c(c1O)CC(=O)O)OC)CC=C(C)COS(=O)(=O)O)O
Canonical_SMILES	COc1c(C/C=C(/COS(=O)(=O)O)C)c(O)cc(c1CC(=O)O)O
InChI	1/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)/f/h17,19H
InChI_3D	1S/C14H18O9S/c1-8(7-23-24(19,20)21)3-4-9-11(15)6-12(16)10(5-13(17)18)14(9)22-2/h3,6,15-16H,4-5,7H2,1-2H3,(H,17,18)(H,19,20,21)/b8-3+
AuxInfo	1/1/N:10,11,7,12,13,1,14,8,2,3,4,5,9,6,18,19,15,20,16,17,21,22,23,24/E:(17,18)(19,20,21)/F:10,11,7,12,13,1,14,8,2,3,4,5,9,6,18,19,20,15,21,16,17,22,23,24/E:(20,21)/CRV:24.6/rA:42nCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s8;;s2s7;s3s9;s8;d9;;;s4;s5;s9;;s6s11;s14;d16d17s21s23;s1;s7;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;2.6025,2.4976,0;-4.3345,2.4925,0;-.866,3.5104,0;-1.735,2.0001,0;1.735,2.0001,0;-3.4641,.995,0;3.467,1.995,0;-4.4582,-1.0079,0;-2.4582,-1.002,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.6054,3.4976,0;-3.4552,-2.005,0;0,3.0104,0;-3.4611,-.005,0;-3.4582,-1.005,0;0,-.5,0;-2.604,2.9976,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.9641,.9936,0;-2.9641,.9965,0;-2.1662,.2456,0;2.1662,.2456,0;3.0392,3.7463,0;-3.8875,-2.2562,0;
Duplicates	ChEBI194041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194041.sdf