CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07110_p7 (6475)

Formula C₁₂H₁₇FN

MW 194.27

InChIKey JLAKCHGEEBPDQI-DYWWXSNRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.9108

PSA 16.61

MR 60.9664

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.55941

PM7_Total_Energy_ev -2348.95484

PM7_Electronic_Energy_ev -14029.93243

PM7_Dipole_Debye 18.71815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.154

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 234.21

PM7_COSMO_Volue_cubic_ang 253.87

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 12.154

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -8.016

PM7_Electronigativity_ev 8.016

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 7.764168197196714

OPENEYE_Name 4-[(4-fluorophenyl)methyl]piperidin-1-ium

SMILES c1cc(ccc1CC2CC[NH2+]CC2)F

Canonical_SMILES Fc1ccc(cc1)CC1CC[NH2+]CC1

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/p+1/fC12H17FN/h14H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,9,10,12,5,11,6,14,13/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB07110_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.sdf

Formula	C₁₂H₁₇FN
MW	194.27
InChIKey	JLAKCHGEEBPDQI-DYWWXSNRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.9108
PSA	16.61
MR	60.9664
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.55941
PM7_Total_Energy_ev	-2348.95484
PM7_Electronic_Energy_ev	-14029.93243
PM7_Dipole_Debye	18.71815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.154
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	234.21
PM7_COSMO_Volue_cubic_ang	253.87
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	12.154
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-8.016
PM7_Electronigativity_ev	8.016
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	7.764168197196714
OPENEYE_Name	4-[(4-fluorophenyl)methyl]piperidin-1-ium
SMILES	c1cc(ccc1CC2CC[NH2+]CC2)F
Canonical_SMILES	Fc1ccc(cc1)CC1CC[NH2+]CC1
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/p+1/fC12H17FN/h14H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,9,10,12,5,11,6,14,13/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:31nCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHH/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;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;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB07110_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07110_p7.sdf