CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07110_p0 (6474)

Formula C₁₂H₁₆FN

MW 193.26

InChIKey JLAKCHGEEBPDQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.6966

PSA 12.03

MR 60.0037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.85292

PM7_Total_Energy_ev -2341.85193

PM7_Electronic_Energy_ev -13720.24733

PM7_Dipole_Debye 2.19599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 231.71

PM7_COSMO_Volue_cubic_ang 250.08

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.356490659464326

OPENEYE_Name 4-[(4-fluorophenyl)methyl]piperidine

SMILES c1cc(ccc1CC2CCNCC2)F

Canonical_SMILES Fc1ccc(cc1)CC1CCNCC1

InChI 1/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2

InChI_3D 1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2

AuxInfo 1/0/N:1,2,3,4,7,8,9,10,12,5,11,6,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:30nCCCCCCCCCCCCNFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s7s8;s5s11;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7656,-2.1083,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;3.6984,-4.4163,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;0,2.5104,0;

Duplicates DB07110_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.sdf

Formula	C₁₂H₁₆FN
MW	193.26
InChIKey	JLAKCHGEEBPDQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.6966
PSA	12.03
MR	60.0037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.85292
PM7_Total_Energy_ev	-2341.85193
PM7_Electronic_Energy_ev	-13720.24733
PM7_Dipole_Debye	2.19599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	231.71
PM7_COSMO_Volue_cubic_ang	250.08
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.356490659464326
OPENEYE_Name	4-[(4-fluorophenyl)methyl]piperidine
SMILES	c1cc(ccc1CC2CCNCC2)F
Canonical_SMILES	Fc1ccc(cc1)CC1CCNCC1
InChI	1/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
InChI_3D	1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
AuxInfo	1/0/N:1,2,3,4,7,8,9,10,12,5,11,6,14,13/E:(1,2)(3,4)(5,6)(7,8)/rA:30nCCCCCCCCCCCCNFHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s7s8;s5s11;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;3.3955,-2.7034,0;2.0653,-3.8174,0;1.7656,-2.1083,0;3.0564,-3.6496,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;3.6984,-4.4163,0;2.9209,-1.4628,0;.9273,-3.1324,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;0,2.5104,0;
Duplicates	DB07110_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p0.sdf