CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06536 (5908)

Formula C₂₀H₂₄O₇S

MW 408.47

InChIKey CXGTZJYQWSUFET-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.7595

PSA 107.51

MR 104.735

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.53326

PM7_Total_Energy_ev -5024.09497

PM7_Electronic_Energy_ev -37866.81623

PM7_Dipole_Debye 4.55832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 429.64

PM7_COSMO_Volue_cubic_ang 478.43

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 2.281169078725082

OPENEYE_Name (2~{S})-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)OCC)OCCc2ccc(cc2)OS(=O)(=O)C

Canonical_SMILES CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C

InChI 1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

AuxInfo 1/1/N:14,15,18,3,4,1,2,5,6,7,8,16,19,17,9,10,11,12,20,13,21,24,22,23,27,25,26,28/E:(4,5)(6,7)(8,9)(10,11)(21,22)(23,24)/F:14,15,18,3,4,1,2,5,6,7,8,16,19,17,9,10,11,12,20,13,24,21,22,23,27,25,26,28/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;;s9;s10;s14;s16;s13s17;d13;;;s13;s11s19;s12;s18s20;s15d22d23s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,5.5104,0;-3.4627,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,6.013,0;-4.3332,4.5105,0;-2.5981,4.5104,0;;0,2.0104,0;-4.3391,5.5156,0;0,-3,0;-3,-2,0;-5.8547,8.3906,0;-1.7321,4.0104,0;0,-1,0;-2,-2,0;-.866,3.5104,0;0,-2,0;-.866,-3.5,0;-6.8547,7.3906,0;-4.8547,7.3906,0;.866,-3.5,0;0,3.0104,0;-5.8547,6.3906,0;-1,-2,0;-5.8547,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,5.7598,0;-3.4619,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,6.513,0;-4.7655,4.2592,0;-3,-2.5,0;-3,-1.5,0;-3.5,-2,0;-5.3547,8.3906,0;-6.3547,8.3906,0;-5.8547,8.8906,0;-1.4821,4.4434,0;-1.9821,3.5774,0;.5,-1,0;-.5,-1,0;-2,-1.5,0;-2,-2.5,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;.866,-4,0;

Duplicates DB06536

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.sdf

Formula	C₂₀H₂₄O₇S
MW	408.47
InChIKey	CXGTZJYQWSUFET-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.7595
PSA	107.51
MR	104.735
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.53326
PM7_Total_Energy_ev	-5024.09497
PM7_Electronic_Energy_ev	-37866.81623
PM7_Dipole_Debye	4.55832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	429.64
PM7_COSMO_Volue_cubic_ang	478.43
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	2.281169078725082
OPENEYE_Name	(2~{S})-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)OCC)OCCc2ccc(cc2)OS(=O)(=O)C
Canonical_SMILES	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C
InChI	1/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
AuxInfo	1/1/N:14,15,18,3,4,1,2,5,6,7,8,16,19,17,9,10,11,12,20,13,21,24,22,23,27,25,26,28/E:(4,5)(6,7)(8,9)(10,11)(21,22)(23,24)/F:14,15,18,3,4,1,2,5,6,7,8,16,19,17,9,10,11,12,20,13,24,21,22,23,27,25,26,28/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:28.6/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;;;s9;s10;s14;s16;s13s17;d13;;;s13;s11s19;s12;s18s20;s15d22d23s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,5.5104,0;-3.4627,4.0079,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,6.013,0;-4.3332,4.5105,0;-2.5981,4.5104,0;;0,2.0104,0;-4.3391,5.5156,0;0,-3,0;-3,-2,0;-5.8547,8.3906,0;-1.7321,4.0104,0;0,-1,0;-2,-2,0;-.866,3.5104,0;0,-2,0;-.866,-3.5,0;-6.8547,7.3906,0;-4.8547,7.3906,0;.866,-3.5,0;0,3.0104,0;-5.8547,6.3906,0;-1,-2,0;-5.8547,7.3906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,5.7598,0;-3.4619,3.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,6.513,0;-4.7655,4.2592,0;-3,-2.5,0;-3,-1.5,0;-3.5,-2,0;-5.3547,8.3906,0;-6.3547,8.3906,0;-5.8547,8.8906,0;-1.4821,4.4434,0;-1.9821,3.5774,0;.5,-1,0;-.5,-1,0;-2,-1.5,0;-2,-2.5,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;.866,-4,0;
Duplicates	DB06536
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06536.sdf