CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196700_p7 (2539513)

Formula C₁₆H₂₂F₃N₂O

MW 315.36

InChIKey FPAQZHNOIVKBNH-RJJQDUJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 1.5715

PSA 29.08

MR 82.6314

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.05652

PM7_Total_Energy_ev -4319.3005

PM7_Electronic_Energy_ev -29295.92229

PM7_Dipole_Debye 9.80691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.515

PM7_LUMO_Energy_ev -4.333

PM7_COSMO_Area_square_ang 332.57

PM7_COSMO_Volue_cubic_ang 377.55

PM7_Electron_Affinity_ev 4.333

PM7_Ionization_Energy_ev 12.515

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -8.424

PM7_Electronigativity_ev 8.424

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 8.67315766316304

OPENEYE_Name (3-pyrrolidin-1-yloxetan-3-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]ammonium

SMILES c1cc(cc(c1)C(F)(F)F)C[NH2+]CC2(COC2)N3CCCC3

Canonical_SMILES FC(c1cccc(c1)C[NH2+]CC1(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/p+1/fC16H22F3N2O/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:6.7481,4.1718,0;5.7481,4.1659,0;7.2533,3.3028,0;5.7533,2.4308,0;5.2481,3.2999,0;6.7585,2.4279,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;7.261,1.5634,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;8.1256,2.0659,0;6.3965,1.0608,0;7.7636,.6988,0;6.9962,4.6059,0;5.4968,4.5982,0;7.7533,3.3058,0;5.5033,1.9978,0;.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;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;

Duplicates CHEMBL5196700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.sdf

Formula	C₁₆H₂₂F₃N₂O
MW	315.36
InChIKey	FPAQZHNOIVKBNH-RJJQDUJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	1.5715
PSA	29.08
MR	82.6314
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.05652
PM7_Total_Energy_ev	-4319.3005
PM7_Electronic_Energy_ev	-29295.92229
PM7_Dipole_Debye	9.80691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.515
PM7_LUMO_Energy_ev	-4.333
PM7_COSMO_Area_square_ang	332.57
PM7_COSMO_Volue_cubic_ang	377.55
PM7_Electron_Affinity_ev	4.333
PM7_Ionization_Energy_ev	12.515
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-8.424
PM7_Electronigativity_ev	8.424
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	8.67315766316304
OPENEYE_Name	(3-pyrrolidin-1-yloxetan-3-yl)methyl-[[3-(trifluoromethyl)phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)C(F)(F)F)C[NH2+]CC2(COC2)N3CCCC3
Canonical_SMILES	FC(c1cccc(c1)C[NH2+]CC1(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/p+1/fC16H22F3N2O/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNN+OFFFHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:6.7481,4.1718,0;5.7481,4.1659,0;7.2533,3.3028,0;5.7533,2.4308,0;5.2481,3.2999,0;6.7585,2.4279,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;7.261,1.5634,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;8.1256,2.0659,0;6.3965,1.0608,0;7.7636,.6988,0;6.9962,4.6059,0;5.4968,4.5982,0;7.7533,3.3058,0;5.5033,1.9978,0;.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;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;
Duplicates	CHEMBL5196700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196700_p7.sdf