CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100179_p7 (197)

Formula C₁₂H₁₅FN

MW 192.26

InChIKey FYGWJEDFEJZMIC-AOJKDIHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.6967

PSA 4.44

MR 61.3787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.14175

PM7_Total_Energy_ev -2321.23957

PM7_Electronic_Energy_ev -13411.88426

PM7_Dipole_Debye 15.68915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.501

PM7_LUMO_Energy_ev -4.058

PM7_COSMO_Area_square_ang 231.8

PM7_COSMO_Volue_cubic_ang 245.98

PM7_Electron_Affinity_ev 4.058

PM7_Ionization_Energy_ev 12.501

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -8.2795

PM7_Electronigativity_ev 8.2795

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 8.119166202771527

OPENEYE_Name (1~{R})-4-(4-fluorophenyl)-1-methyl-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1cc(ccc1C2=CC[NH+](CC2)C)F

Canonical_SMILES C[N@@H+]1CCC(=CC1)c1ccc(cc1)F

InChI 1/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1/fC12H15FN/h14H/q+1

InChI_3D 1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1

AuxInfo 1/1/N:12,1,2,3,4,7,10,9,11,5,8,6,14,13/E:(2,3)(4,5)/F:m/E:m/rA:29cCCCCCCCCCCCCN+FHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL100179_p7;CHEMBL539867_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.sdf

Formula	C₁₂H₁₅FN
MW	192.26
InChIKey	FYGWJEDFEJZMIC-AOJKDIHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.6967
PSA	4.44
MR	61.3787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.14175
PM7_Total_Energy_ev	-2321.23957
PM7_Electronic_Energy_ev	-13411.88426
PM7_Dipole_Debye	15.68915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.501
PM7_LUMO_Energy_ev	-4.058
PM7_COSMO_Area_square_ang	231.8
PM7_COSMO_Volue_cubic_ang	245.98
PM7_Electron_Affinity_ev	4.058
PM7_Ionization_Energy_ev	12.501
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-8.2795
PM7_Electronigativity_ev	8.2795
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	8.119166202771527
OPENEYE_Name	(1~{R})-4-(4-fluorophenyl)-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1cc(ccc1C2=CC[NH+](CC2)C)F
Canonical_SMILES	C[N@@H+]1CCC(=CC1)c1ccc(cc1)F
InChI	1/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1/fC12H15FN/h14H/q+1
InChI_3D	1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1
AuxInfo	1/1/N:12,1,2,3,4,7,10,9,11,5,8,6,14,13/E:(2,3)(4,5)/F:m/E:m/rA:29cCCCCCCCCCCCCN+FHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.1275,3.3488,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL100179_p7;CHEMBL539867_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.sdf