CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196700_p0 (2539512)

Formula C₁₆H₂₁F₃N₂O

MW 314.35

InChIKey FPAQZHNOIVKBNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.9886

PSA 24.5

MR 81.3737

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.8613

PM7_Total_Energy_ev -4312.42445

PM7_Electronic_Energy_ev -28623.35409

PM7_Dipole_Debye 5.32085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 333.86

PM7_COSMO_Volue_cubic_ang 373.2

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.781419776119403

OPENEYE_Name ~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine

SMILES c1cc(cc(c1)C(F)(F)F)CNCC2(COC2)N3CCCC3

Canonical_SMILES FC(c1cccc(c1)CNCC1(COC1)N1CCCC1)(F)F

InChI 1/C16H21F3N2O/c17-16(18,19)14-5-3-4-13(8-14)9-20-10-15(11-22-12-15)21-6-1-2-7-21/h3-5,8,20H,1-2,6-7,9-12H2

InChI_3D 1S/C16H21F3N2O/c17-16(18,19)14-5-3-4-13(8-14)9-20-10-15(11-22-12-15)21-6-1-2-7-21/h3-5,8,20H,1-2,6-7,9-12H2

AuxInfo 1/0/N:7,8,1,2,3,9,10,4,14,15,11,12,5,6,13,16,20,21,22,18,17,19/E:(1,2)(6,7)(11,12)(17,18,19)/rA:43nCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;;s11s12;s5;s13;s6;s9s10s13;s14s15;s11s12;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;/rC:5.7559,.7033,0;5.2508,1.5664,0;5.2559,-.1688,0;3.7508,.6943,0;4.2508,1.5663,0;4.2508,-.1777,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;3.7534,-1.0452,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;4.6209,-1.5426,0;2.8859,-.5478,0;3.256,-1.9127,0;6.2559,.7055,0;5.4995,2.0001,0;5.5085,-.6003,0;3.2508,.6942,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;

Duplicates CHEMBL5196700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.sdf

Formula	C₁₆H₂₁F₃N₂O
MW	314.35
InChIKey	FPAQZHNOIVKBNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.9886
PSA	24.5
MR	81.3737
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.8613
PM7_Total_Energy_ev	-4312.42445
PM7_Electronic_Energy_ev	-28623.35409
PM7_Dipole_Debye	5.32085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	333.86
PM7_COSMO_Volue_cubic_ang	373.2
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.781419776119403
OPENEYE_Name	~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILES	c1cc(cc(c1)C(F)(F)F)CNCC2(COC2)N3CCCC3
Canonical_SMILES	FC(c1cccc(c1)CNCC1(COC1)N1CCCC1)(F)F
InChI	1/C16H21F3N2O/c17-16(18,19)14-5-3-4-13(8-14)9-20-10-15(11-22-12-15)21-6-1-2-7-21/h3-5,8,20H,1-2,6-7,9-12H2
InChI_3D	1S/C16H21F3N2O/c17-16(18,19)14-5-3-4-13(8-14)9-20-10-15(11-22-12-15)21-6-1-2-7-21/h3-5,8,20H,1-2,6-7,9-12H2
AuxInfo	1/0/N:7,8,1,2,3,9,10,4,14,15,11,12,5,6,13,16,20,21,22,18,17,19/E:(1,2)(6,7)(11,12)(17,18,19)/rA:43nCCCCCCCCCCCCCCCCNNOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;;;s11s12;s5;s13;s6;s9s10s13;s14s15;s11s12;s16;s16;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s18;/rC:5.7559,.7033,0;5.2508,1.5664,0;5.2559,-.1688,0;3.7508,.6943,0;4.2508,1.5663,0;4.2508,-.1777,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;3.7534,-1.0452,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;4.6209,-1.5426,0;2.8859,-.5478,0;3.256,-1.9127,0;6.2559,.7055,0;5.4995,2.0001,0;5.5085,-.6003,0;3.2508,.6942,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;
Duplicates	CHEMBL5196700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p0.sdf