CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08400 (8001)

Formula C₁₉H₁₉F₃N₂O₃

MW 380.37

InChIKey KUEKMTNOUPAOBS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.7631

PSA 62.66

MR 96.4208

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.29851

PM7_Total_Energy_ev -5246.30565

PM7_Electronic_Energy_ev -37375.61636

PM7_Dipole_Debye 5.28099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 373.24

PM7_COSMO_Volue_cubic_ang 434.12

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 3.3023856325947105

OPENEYE_Name 4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]piperidine-1-carboxylic acid

SMILES c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O

Canonical_SMILES OC(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F

InChI 1/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)/f/h25H

InChI_3D 1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

AuxInfo 1/1/N:1,2,4,3,5,13,14,15,16,18,6,7,17,8,9,10,11,12,19,25,26,27,20,21,22,23,24/E:(6,7)(8,9)(20,21,22)(25,26)/F:1,2,4,3,5,13,14,15,16,18,6,7,17,8,9,10,11,12,19,25,26,27,20,21,23,22,24/E:(6,7)(8,9)(20,21,22)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;;;;s13;s14;s13s14;s8s17;s9;s7d11;s12s15s16;d12;s12;s10s11;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;/rC:-.8749,4.5156,0;-1.7439,5.0105,0;;-.8719,3.5104,0;-.8675,.4975,0;-2.6069,3.5053,0;.8675,1.5027,0;-2.6099,4.5105,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;-6.0301,8.7082,0;-5.9793,6.0503,0;-4.3504,6.6477,0;-6.3254,6.994,0;-4.6965,7.5914,0;-4.9935,5.8819,0;-3.4767,5.0092,0;1.7328,-.0038,0;0,2.0104,0;-5.6858,7.7694,0;-5.3892,9.4758,0;-7.0154,8.8794,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-.443,4.7675,0;-1.7454,5.5105,0;0,-.5,0;-.4375,3.263,0;-1.3001,.2469,0;-3.04,3.2553,0;1.3012,1.7514,0;-5.9771,5.5503,0;-6.4714,5.9617,0;-3.9178,6.8983,0;-4.0288,6.2648,0;-6.7573,6.7421,0;-6.6493,7.3749,0;-4.6958,8.0914,0;-4.2042,7.6785,0;-5.1629,5.4115,0;-3.726,4.5758,0;-3.2273,5.4426,0;-7.1875,9.3488,0;

Duplicates DB08400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.sdf

Formula	C₁₉H₁₉F₃N₂O₃
MW	380.37
InChIKey	KUEKMTNOUPAOBS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.7631
PSA	62.66
MR	96.4208
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.29851
PM7_Total_Energy_ev	-5246.30565
PM7_Electronic_Energy_ev	-37375.61636
PM7_Dipole_Debye	5.28099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	373.24
PM7_COSMO_Volue_cubic_ang	434.12
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	3.3023856325947105
OPENEYE_Name	4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]piperidine-1-carboxylic acid
SMILES	c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O
Canonical_SMILES	OC(=O)N1CCC(CC1)Cc1cccc(c1)Oc1ccc(cn1)C(F)(F)F
InChI	1/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)/f/h25H
InChI_3D	1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
AuxInfo	1/1/N:1,2,4,3,5,13,14,15,16,18,6,7,17,8,9,10,11,12,19,25,26,27,20,21,22,23,24/E:(6,7)(8,9)(20,21,22)(25,26)/F:1,2,4,3,5,13,14,15,16,18,6,7,17,8,9,10,11,12,19,25,26,27,20,21,23,22,24/E:(6,7)(8,9)(20,21,22)/rA:46nCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;;;;s13;s14;s13s14;s8s17;s9;s7d11;s12s15s16;d12;s12;s10s11;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s23;/rC:-.8749,4.5156,0;-1.7439,5.0105,0;;-.8719,3.5104,0;-.8675,.4975,0;-2.6069,3.5053,0;.8675,1.5027,0;-2.6099,4.5105,0;.8675,.4975,0;-1.7379,3.0001,0;-.8675,1.5027,0;-6.0301,8.7082,0;-5.9793,6.0503,0;-4.3504,6.6477,0;-6.3254,6.994,0;-4.6965,7.5914,0;-4.9935,5.8819,0;-3.4767,5.0092,0;1.7328,-.0038,0;0,2.0104,0;-5.6858,7.7694,0;-5.3892,9.4758,0;-7.0154,8.8794,0;-1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-.443,4.7675,0;-1.7454,5.5105,0;0,-.5,0;-.4375,3.263,0;-1.3001,.2469,0;-3.04,3.2553,0;1.3012,1.7514,0;-5.9771,5.5503,0;-6.4714,5.9617,0;-3.9178,6.8983,0;-4.0288,6.2648,0;-6.7573,6.7421,0;-6.6493,7.3749,0;-4.6958,8.0914,0;-4.2042,7.6785,0;-5.1629,5.4115,0;-3.726,4.5758,0;-3.2273,5.4426,0;-7.1875,9.3488,0;
Duplicates	DB08400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08400.sdf