CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185494_p0 (2527284)

Formula C₁₅H₂₃FN₂

MW 250.36

InChIKey DPQBZKJOXPEKCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.6284

PSA 15.27

MR 77.3207

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.75006

PM7_Total_Energy_ev -2990.77798

PM7_Electronic_Energy_ev -20258.36276

PM7_Dipole_Debye 3.05046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 304.3

PM7_COSMO_Volue_cubic_ang 330.61

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.223653873322345

OPENEYE_Name 1-[1-[2-(2-fluorophenyl)ethyl]-4-piperidyl]-~{N}-methyl-methanamine

SMILES c1ccc(c(c1)CCN2CCC(CC2)CNC)F

Canonical_SMILES CNCC1CCN(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

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

AuxInfo 1/0/N:12,1,2,3,4,7,8,13,9,10,15,14,11,5,6,18,17,16/E:(6,7)(9,10)/rA:41nCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8721,6.5105,0;-.0089,7.0155,0;-.872,5.5104,0;.8631,6.5155,0;0,5.0104,0;.872,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,4.0104,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;1.7395,5.013,0;-1.3058,6.7592,0;-.0111,7.5155,0;-1.3046,5.2598,0;1.2946,6.7681,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,4.0104,0;-.5,4.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;1.5942,-2.578,0;

Duplicates CHEMBL5185494_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.sdf

Formula	C₁₅H₂₃FN₂
MW	250.36
InChIKey	DPQBZKJOXPEKCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.6284
PSA	15.27
MR	77.3207
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.75006
PM7_Total_Energy_ev	-2990.77798
PM7_Electronic_Energy_ev	-20258.36276
PM7_Dipole_Debye	3.05046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	304.3
PM7_COSMO_Volue_cubic_ang	330.61
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.223653873322345
OPENEYE_Name	1-[1-[2-(2-fluorophenyl)ethyl]-4-piperidyl]-~{N}-methyl-methanamine
SMILES	c1ccc(c(c1)CCN2CCC(CC2)CNC)F
Canonical_SMILES	CNCC1CCN(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
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
AuxInfo	1/0/N:12,1,2,3,4,7,8,13,9,10,15,14,11,5,6,18,17,16/E:(6,7)(9,10)/rA:41nCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8721,6.5105,0;-.0089,7.0155,0;-.872,5.5104,0;.8631,6.5155,0;0,5.0104,0;.872,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7506,-1.9356,0;0,4.0104,0;1.1236,-1.3417,0;0,3.0104,0;0,2.0104,0;1.7656,-2.1083,0;1.7395,5.013,0;-1.3058,6.7592,0;-.0111,7.5155,0;-1.3046,5.2598,0;1.2946,6.7681,0;-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;2.6643,-1.4431,0;2.8369,-2.4281,0;3.2431,-1.8493,0;.5,4.0104,0;-.5,4.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;.5,3.0104,0;-.5,3.0104,0;1.5942,-2.578,0;
Duplicates	CHEMBL5185494_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185494_p0.sdf