CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107904 (8459)

Formula C₁₄H₂₂FN

MW 223.33

InChIKey LPWBLAHVIWFXBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 4.2323

PSA 3.24

MR 69.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.57411

PM7_Total_Energy_ev -2668.73976

PM7_Electronic_Energy_ev -17723.19301

PM7_Dipole_Debye 4.49028

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 279.9

PM7_COSMO_Volue_cubic_ang 308.68

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -3.872

PM7_Electronigativity_ev 3.872

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 1.8499980256663375

OPENEYE_Name ~{N},~{N}-dibutyl-4-fluoro-aniline

SMILES c1cc(ccc1N(CCCC)CCCC)F

Canonical_SMILES CCCCN(c1ccc(cc1)F)CCCC

InChI 1/C14H22FN/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

InChI_3D 1S/C14H22FN/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,11,12,3,4,1,2,13,14,6,5,16,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s11;s12;s5s13s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-3,0;3.4641,-3,0;-2.5981,-2.5,0;2.5981,-2.5,0;-1.7321,-2,0;1.7321,-2,0;-.866,-1.5,0;.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;-3.7141,-2.567,0;-3.2141,-3.433,0;-3.8971,-3.25,0;3.2141,-3.433,0;3.7141,-2.567,0;3.8971,-3.25,0;-2.3481,-2.933,0;-2.8481,-2.067,0;2.8481,-2.067,0;2.3481,-2.933,0;-1.4821,-2.433,0;-1.9821,-1.567,0;1.9821,-1.567,0;1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates CHEMBL107904

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.sdf

Formula	C₁₄H₂₂FN
MW	223.33
InChIKey	LPWBLAHVIWFXBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	4.2323
PSA	3.24
MR	69.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.57411
PM7_Total_Energy_ev	-2668.73976
PM7_Electronic_Energy_ev	-17723.19301
PM7_Dipole_Debye	4.49028
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	279.9
PM7_COSMO_Volue_cubic_ang	308.68
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-3.872
PM7_Electronigativity_ev	3.872
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	1.8499980256663375
OPENEYE_Name	~{N},~{N}-dibutyl-4-fluoro-aniline
SMILES	c1cc(ccc1N(CCCC)CCCC)F
Canonical_SMILES	CCCCN(c1ccc(cc1)F)CCCC
InChI	1/C14H22FN/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChI_3D	1S/C14H22FN/c1-3-5-11-16(12-6-4-2)14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,11,12,3,4,1,2,13,14,6,5,16,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCNFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s11;s12;s5s13s14;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,-3,0;3.4641,-3,0;-2.5981,-2.5,0;2.5981,-2.5,0;-1.7321,-2,0;1.7321,-2,0;-.866,-1.5,0;.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;-3.7141,-2.567,0;-3.2141,-3.433,0;-3.8971,-3.25,0;3.2141,-3.433,0;3.7141,-2.567,0;3.8971,-3.25,0;-2.3481,-2.933,0;-2.8481,-2.067,0;2.8481,-2.067,0;2.3481,-2.933,0;-1.4821,-2.433,0;-1.9821,-1.567,0;1.9821,-1.567,0;1.4821,-2.433,0;-.616,-1.933,0;-1.116,-1.067,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	CHEMBL107904
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107904.sdf