CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06985 (6325)

Formula C₂₀H₁₉F₃N₂O₃

MW 392.38

InChIKey MEAQCLPMSVEOQF-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.826

PSA 69.64

MR 101.517

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.90009

PM7_Total_Energy_ev -5369.54434

PM7_Electronic_Energy_ev -39596.55334

PM7_Dipole_Debye 3.69882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 372.85

PM7_COSMO_Volue_cubic_ang 436.58

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.93496293916024

OPENEYE_Name 2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F

Canonical_SMILES O=C(N1CCC(CC1)c1ccccc1C(F)(F)F)Nc1ccccc1C(=O)O

InChI 1/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)/f/h24,26H

InChI_3D 1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

AuxInfo 1/1/N:2,1,3,4,6,5,7,8,15,16,17,18,19,10,9,11,12,13,14,20,26,27,28,22,21,23,25,24/E:(9,10)(11,12)(21,22,23)(26,27)/F:2,1,3,4,6,5,7,8,15,16,17,18,19,10,9,11,12,13,14,20,26,27,28,22,21,25,23,24/E:(9,10)(11,12)(21,22,23)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;;;s15;s16;s10s15s16;s11;s14s17s18;s12s14;d13;d14;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s25;/rC:-.866,6.5208,0;2.7553,-1.9318,0;2.4178,-2.8732,0;.0015,6.0233,0;-1.7335,6.0233,0;2.1132,-1.1652,0;1.4282,-3.0497,0;.0015,5.0181,0;-1.7335,5.0181,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.866,4.5104,0;-2.601,4.5207,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2084,-2.4604,0;0,2.0104,0;-.866,3.5104,0;-3.4656,5.0232,0;.866,3.5104,0;-2.604,3.5207,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;-.866,7.0208,0;3.2475,-1.844,0;2.7405,-3.2551,0;.4341,6.2739,0;-2.1662,6.2739,0;2.2839,-.6952,0;1.2596,-3.5204,0;.4352,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.299,3.2604,0;-3.0377,3.2719,0;

Duplicates DB06985

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.sdf

Formula	C₂₀H₁₉F₃N₂O₃
MW	392.38
InChIKey	MEAQCLPMSVEOQF-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.826
PSA	69.64
MR	101.517
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.90009
PM7_Total_Energy_ev	-5369.54434
PM7_Electronic_Energy_ev	-39596.55334
PM7_Dipole_Debye	3.69882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	372.85
PM7_COSMO_Volue_cubic_ang	436.58
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.93496293916024
OPENEYE_Name	2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
Canonical_SMILES	O=C(N1CCC(CC1)c1ccccc1C(F)(F)F)Nc1ccccc1C(=O)O
InChI	1/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)/f/h24,26H
InChI_3D	1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
AuxInfo	1/1/N:2,1,3,4,6,5,7,8,15,16,17,18,19,10,9,11,12,13,14,20,26,27,28,22,21,23,25,24/E:(9,10)(11,12)(21,22,23)(26,27)/F:2,1,3,4,6,5,7,8,15,16,17,18,19,10,9,11,12,13,14,20,26,27,28,22,21,25,23,24/E:(9,10)(11,12)(21,22,23)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;;;s15;s16;s10s15s16;s11;s14s17s18;s12s14;d13;d14;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s25;/rC:-.866,6.5208,0;2.7553,-1.9318,0;2.4178,-2.8732,0;.0015,6.0233,0;-1.7335,6.0233,0;2.1132,-1.1652,0;1.4282,-3.0497,0;.0015,5.0181,0;-1.7335,5.0181,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.866,4.5104,0;-2.601,4.5207,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2084,-2.4604,0;0,2.0104,0;-.866,3.5104,0;-3.4656,5.0232,0;.866,3.5104,0;-2.604,3.5207,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;-.866,7.0208,0;3.2475,-1.844,0;2.7405,-3.2551,0;.4341,6.2739,0;-2.1662,6.2739,0;2.2839,-.6952,0;1.2596,-3.5204,0;.4352,4.7694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.299,3.2604,0;-3.0377,3.2719,0;
Duplicates	DB06985
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06985.sdf