CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12390 (10150)

Formula C₂₁H₂₃F₃O₅S

MW 444.47

InChIKey JWHYSEDOYMYMNM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 5.0534

PSA 90.29

MR 107.528

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.93645

PM7_Total_Energy_ev -5940.16541

PM7_Electronic_Energy_ev -42611.12517

PM7_Dipole_Debye 6.46381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 453.69

PM7_COSMO_Volue_cubic_ang 505.17

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.5392656950672645

OPENEYE_Name 2-[4-[(2~{R})-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-phenoxy]acetic acid

SMILES c1cc(ccc1C(F)(F)F)OCC(CSc2ccc(c(c2)C)OCC(=O)O)OCC

Canonical_SMILES CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc1ccc(c(c1)C)OCC(=O)O

InChI 1/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

AuxInfo 1/1/N:15,14,17,1,2,3,4,6,5,7,18,16,19,9,8,10,20,12,11,13,21,27,28,29,22,23,26,25,24,30/E:(4,5)(6,7)(22,23,24)(25,26)/F:15,14,17,1,2,3,4,6,5,7,18,16,19,9,8,10,20,12,11,13,21,27,28,29,23,22,26,25,24,30/E:(4,5)(6,7)(22,23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s9;;s13;s15;;;s18s19;s8;d13;s13;s11s16;s10s18;s17s20;s21;s21;s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,3.0027,0;-4.3361,3.5053,0;-5.2036,5.0078,0;;-6.0741,4.5052,0;0,2.0104,0;-6.0712,3.5052,0;-4.3301,4.5104,0;-6.9372,1.0052,0;-6.9408,5.004,0;-3.2321,1.4123,0;-6.9372,2.0052,0;-2.7321,2.2783,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;0,-1,0;-7.8032,.5052,0;-6.0712,.5052,0;-6.9372,3.0052,0;0,3.0104,0;-2.2321,3.1444,0;1,-1,0;-1,-1,0;0,-2,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2073,2.5027,0;-3.9038,3.254,0;-5.205,5.5078,0;-6.6915,5.4373,0;-7.1902,4.5706,0;-7.3742,5.2533,0;-3.6651,1.6623,0;-2.799,1.1623,0;-3.4821,.9793,0;-7.4372,2.0052,0;-6.4372,2.0052,0;-2.299,2.0283,0;-3.1651,2.5283,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-6.0712,.0052,0;

Duplicates DB12390

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.sdf

Formula	C₂₁H₂₃F₃O₅S
MW	444.47
InChIKey	JWHYSEDOYMYMNM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	5.0534
PSA	90.29
MR	107.528
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.93645
PM7_Total_Energy_ev	-5940.16541
PM7_Electronic_Energy_ev	-42611.12517
PM7_Dipole_Debye	6.46381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	453.69
PM7_COSMO_Volue_cubic_ang	505.17
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.5392656950672645
OPENEYE_Name	2-[4-[(2~{R})-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methyl-phenoxy]acetic acid
SMILES	c1cc(ccc1C(F)(F)F)OCC(CSc2ccc(c(c2)C)OCC(=O)O)OCC
Canonical_SMILES	CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc1ccc(c(c1)C)OCC(=O)O
InChI	1/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
AuxInfo	1/1/N:15,14,17,1,2,3,4,6,5,7,18,16,19,9,8,10,20,12,11,13,21,27,28,29,22,23,26,25,24,30/E:(4,5)(6,7)(22,23,24)(25,26)/F:15,14,17,1,2,3,4,6,5,7,18,16,19,9,8,10,20,12,11,13,21,27,28,29,23,22,26,25,24,30/E:(4,5)(6,7)(22,23,24)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;;s9;;s13;s15;;;s18s19;s8;d13;s13;s11s16;s10s18;s17s20;s21;s21;s21;s12s19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2066,3.0027,0;-4.3361,3.5053,0;-5.2036,5.0078,0;;-6.0741,4.5052,0;0,2.0104,0;-6.0712,3.5052,0;-4.3301,4.5104,0;-6.9372,1.0052,0;-6.9408,5.004,0;-3.2321,1.4123,0;-6.9372,2.0052,0;-2.7321,2.2783,0;-.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;0,-1,0;-7.8032,.5052,0;-6.0712,.5052,0;-6.9372,3.0052,0;0,3.0104,0;-2.2321,3.1444,0;1,-1,0;-1,-1,0;0,-2,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2073,2.5027,0;-3.9038,3.254,0;-5.205,5.5078,0;-6.6915,5.4373,0;-7.1902,4.5706,0;-7.3742,5.2533,0;-3.6651,1.6623,0;-2.799,1.1623,0;-3.4821,.9793,0;-7.4372,2.0052,0;-6.4372,2.0052,0;-2.299,2.0283,0;-3.1651,2.5283,0;-.616,3.9434,0;-1.116,3.0774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-6.0712,.0052,0;
Duplicates	DB12390
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12390.sdf