CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107798 (8347)

Formula C₁₂H₁₈FN

MW 195.28

InChIKey NDWGKQWEXQXDGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 7

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 4.2

logP 3.8909

PSA 12.03

MR 59.7407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.68907

PM7_Total_Energy_ev -2369.18589

PM7_Electronic_Energy_ev -13242.94063

PM7_Dipole_Debye 4.55385

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.186

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 259.79

PM7_COSMO_Volue_cubic_ang 265.3

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.186

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 1.998262059144346

OPENEYE_Name 4-fluoro-~{N}-hexyl-aniline

SMILES c1cc(ccc1NCCCCCC)F

Canonical_SMILES CCCCCCNc1ccc(cc1)F

InChI 1/C12H18FN/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,14H,2-5,10H2,1H3

InChI_3D 1S/C12H18FN/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,14H,2-5,10H2,1H3

AuxInfo 1/0/N:7,8,9,10,11,3,4,1,2,12,6,5,14,13/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,-4,0;4.3301,-3.5,0;3.4641,-3,0;2.5981,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;4.0801,-3.933,0;4.5801,-3.067,0;3.2141,-3.433,0;3.7141,-2.567,0;2.3481,-2.933,0;2.8481,-2.067,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;

Duplicates CHEMBL107798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.sdf

Formula	C₁₂H₁₈FN
MW	195.28
InChIKey	NDWGKQWEXQXDGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	7
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	4.2
logP	3.8909
PSA	12.03
MR	59.7407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.68907
PM7_Total_Energy_ev	-2369.18589
PM7_Electronic_Energy_ev	-13242.94063
PM7_Dipole_Debye	4.55385
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.186
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	259.79
PM7_COSMO_Volue_cubic_ang	265.3
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.186
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	1.998262059144346
OPENEYE_Name	4-fluoro-~{N}-hexyl-aniline
SMILES	c1cc(ccc1NCCCCCC)F
Canonical_SMILES	CCCCCCNc1ccc(cc1)F
InChI	1/C12H18FN/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,14H,2-5,10H2,1H3
InChI_3D	1S/C12H18FN/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9,14H,2-5,10H2,1H3
AuxInfo	1/0/N:7,8,9,10,11,3,4,1,2,12,6,5,14,13/E:(6,7)(8,9)/rA:32nCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;s5s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;5.1962,-4,0;4.3301,-3.5,0;3.4641,-3,0;2.5981,-2.5,0;1.7321,-2,0;.866,-1.5,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4462,-3.567,0;4.9462,-4.433,0;5.6292,-4.25,0;4.0801,-3.933,0;4.5801,-3.067,0;3.2141,-3.433,0;3.7141,-2.567,0;2.3481,-2.933,0;2.8481,-2.067,0;1.4821,-2.433,0;1.9821,-1.567,0;.616,-1.933,0;1.116,-1.067,0;-.433,-1.25,0;
Duplicates	CHEMBL107798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107798.sdf