CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185494_p7 (2527285)

Formula C₁₅H₂₅FN₂

MW 252.38

InChIKey DPQBZKJOXPEKCN-OWBYYNNFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 1.4255

PSA 21.05

MR 79.5411

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 311.45579

PM7_Total_Energy_ev -3002.62255

PM7_Electronic_Energy_ev -20986.28816

PM7_Dipole_Debye 27.515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.234

PM7_LUMO_Energy_ev -6.779

PM7_COSMO_Area_square_ang 308.13

PM7_COSMO_Volue_cubic_ang 339.45

PM7_Electron_Affinity_ev 6.779

PM7_Ionization_Energy_ev 14.234

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -10.5065

PM7_Electronigativity_ev 10.5065

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 14.807047920858484

OPENEYE_Name [1-[2-(2-fluorophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-ammonium

SMILES c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH2+]C)F

Canonical_SMILES C[NH2+]C[C@@H]1CC[N@H+](CC1)CCc1ccccc1F

InChI 1/C15H23FN2/c1-17-12-13-6-9-18(10-7-13)11-8-14-4-2-3-5-15(14)16/h2-5,13,17H,6-12H2,1H3/p+2/fC15H25FN2/h17-18H/q+2

InChI_3D 1S/C15H23FN2/c1-17-12-13-6-9-18(10-7-13)11-8-14-4-2-3-5-15(14)16/h2-5,13,17H,6-12H2,1H3/p+2

AuxInfo 1/1/N:12,1,2,3,4,7,8,13,9,10,15,14,11,5,6,18,17,16/E:(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+N+FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s5;s11;s13;s9s10s15;s12s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;s17;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;-2.4161,4.8783,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-1.7718,4.1135,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;-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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.149,-1.7873,0;.3221,2.3928,0;1.3823,-2.4294,0;

Duplicates CHEMBL5185494_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.sdf

Formula	C₁₅H₂₅FN₂
MW	252.38
InChIKey	DPQBZKJOXPEKCN-OWBYYNNFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	1.4255
PSA	21.05
MR	79.5411
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	311.45579
PM7_Total_Energy_ev	-3002.62255
PM7_Electronic_Energy_ev	-20986.28816
PM7_Dipole_Debye	27.515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.234
PM7_LUMO_Energy_ev	-6.779
PM7_COSMO_Area_square_ang	308.13
PM7_COSMO_Volue_cubic_ang	339.45
PM7_Electron_Affinity_ev	6.779
PM7_Ionization_Energy_ev	14.234
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-10.5065
PM7_Electronigativity_ev	10.5065
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	14.807047920858484
OPENEYE_Name	[1-[2-(2-fluorophenyl)ethyl]piperidin-1-ium-4-yl]methyl-methyl-ammonium
SMILES	c1ccc(c(c1)CC[NH+]2CCC(CC2)C[NH2+]C)F
Canonical_SMILES	C[NH2+]C[C@@H]1CC[N@H+](CC1)CCc1ccccc1F
InChI	1/C15H23FN2/c1-17-12-13-6-9-18(10-7-13)11-8-14-4-2-3-5-15(14)16/h2-5,13,17H,6-12H2,1H3/p+2/fC15H25FN2/h17-18H/q+2
InChI_3D	1S/C15H23FN2/c1-17-12-13-6-9-18(10-7-13)11-8-14-4-2-3-5-15(14)16/h2-5,13,17H,6-12H2,1H3/p+2
AuxInfo	1/1/N:12,1,2,3,4,7,8,13,9,10,15,14,11,5,6,18,17,16/E:(6,7)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+N+FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s5;s11;s13;s9s10s15;s12s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s16;s17;/rC:-4.0495,5.4637,0;-3.7148,6.406,0;-3.4052,4.6989,0;-2.7258,6.5855,0;-2.4161,4.8783,0;-2.0714,5.8225,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.4077,-2.875,0;-1.7718,4.1135,0;1.1236,-1.3417,0;-1.1275,3.3488,0;0,2.0104,0;1.7656,-2.1083,0;-1.0875,6.001,0;-4.5415,5.3744,0;-4.0387,6.787,0;-3.5745,4.2285,0;-2.5585,7.0566,0;-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;2.0243,-3.196,0;2.791,-2.554,0;2.7287,-3.2583,0;-1.3894,4.4357,0;-2.1542,3.7914,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.149,-1.7873,0;.3221,2.3928,0;1.3823,-2.4294,0;
Duplicates	CHEMBL5185494_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p7.sdf