CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14790 (12028)

Formula C₂₁H₁₅ClF₃NO₂

MW 405.81

InChIKey LTSUMTMGJHPGFX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.6387

PSA 50.19

MR 100.683

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.74405

PM7_Total_Energy_ev -5223.03352

PM7_Electronic_Energy_ev -36589.61259

PM7_Dipole_Debye 4.92425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 396

PM7_COSMO_Volue_cubic_ang 456.33

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.4803201176470586

OPENEYE_Name 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridyl]methyl]phenyl]acetic acid

SMILES c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1)Cc1cc(nc(c1)C(F)(F)F)c1cccc(c1)Cl

InChI 1/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)/f/h27H

InChI_3D 1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)

AuxInfo 1/1/N:1,2,7,3,4,5,6,19,9,10,20,8,12,13,14,11,15,16,17,18,21,28,25,26,27,22,23,24/E:(4,5)(6,7)(23,24,25)(27,28)/F:1,2,7,3,4,5,6,19,9,10,20,8,12,13,14,11,15,16,17,18,21,28,25,26,27,22,24,23/E:(4,5)(6,7)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;s3d4;s5d6;d9s10;d7s8;s9s11;d10;;s12s14;s13s18;s17;d16s17;d18;s18;s21;s21;s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;/rC:-3.47,1.9925,0;-2.6003,1.4988,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-2,0;0,-4.0104,0;;-2.6091,3.5092,0;-.8675,1.5027,0;.8675,1.5027,0;0,-6.0104,0;0,-1,0;0,-5.0104,0;1.735,2.0001,0;0,2.0104,0;-.866,-6.5104,0;.866,-6.5104,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.6135,4.5092,0;-3.9015,1.74,0;-2.5981,.9988,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;.5,-1,0;.5,-5.0104,0;-.5,-5.0104,0;.866,-7.0104,0;

Duplicates DB14790

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.sdf

Formula	C₂₁H₁₅ClF₃NO₂
MW	405.81
InChIKey	LTSUMTMGJHPGFX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.6387
PSA	50.19
MR	100.683
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.74405
PM7_Total_Energy_ev	-5223.03352
PM7_Electronic_Energy_ev	-36589.61259
PM7_Dipole_Debye	4.92425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	396
PM7_COSMO_Volue_cubic_ang	456.33
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.4803201176470586
OPENEYE_Name	2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)-4-pyridyl]methyl]phenyl]acetic acid
SMILES	c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)Cc1cc(nc(c1)C(F)(F)F)c1cccc(c1)Cl
InChI	1/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)/f/h27H
InChI_3D	1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
AuxInfo	1/1/N:1,2,7,3,4,5,6,19,9,10,20,8,12,13,14,11,15,16,17,18,21,28,25,26,27,22,23,24/E:(4,5)(6,7)(23,24,25)(27,28)/F:1,2,7,3,4,5,6,19,9,10,20,8,12,13,14,11,15,16,17,18,21,28,25,26,27,22,24,23/E:(4,5)(6,7)(23,24,25)/rA:43nCCCCCCCCCCCCCCCCCCCCCNOOFFFClHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;s3d4;s5d6;d9s10;d7s8;s9s11;d10;;s12s14;s13s18;s17;d16s17;d18;s18;s21;s21;s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s24;/rC:-3.47,1.9925,0;-2.6003,1.4988,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-2,0;0,-4.0104,0;;-2.6091,3.5092,0;-.8675,1.5027,0;.8675,1.5027,0;0,-6.0104,0;0,-1,0;0,-5.0104,0;1.735,2.0001,0;0,2.0104,0;-.866,-6.5104,0;.866,-6.5104,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-2.6135,4.5092,0;-3.9015,1.74,0;-2.5981,.9988,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-.5,-1,0;.5,-1,0;.5,-5.0104,0;-.5,-5.0104,0;.866,-7.0104,0;
Duplicates	DB14790
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14790.sdf