CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195887 (2538627)

Formula C₂₂H₂₈FNO₂

MW 357.47

InChIKey FQTWWBVFQSGJEM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.82

logP 6.112

PSA 49.33

MR 105.767

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.649

PM7_Total_Energy_ev -4323.8181

PM7_Electronic_Energy_ev -32113.81047

PM7_Dipole_Debye 3.63261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 423.71

PM7_COSMO_Volue_cubic_ang 460.37

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.561776148193509

OPENEYE_Name 2-fluoro-6-[(4-octylphenyl)methylamino]benzoic acid

SMILES c1cc(c(c(c1)F)C(=O)O)NCc2ccc(cc2)CCCCCCCC

Canonical_SMILES CCCCCCCCc1ccc(cc1)CNc1cccc(c1C(=O)O)F

InChI 1/C22H28FNO2/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)16-24-20-11-8-10-19(23)21(20)22(25)26/h8,10-15,24H,2-7,9,16H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H28FNO2/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)16-24-20-11-8-10-19(23)21(20)22(25)26/h8,10-15,24H,2-7,9,16H2,1H3,(H,25,26)

AuxInfo 1/1/N:14,17,19,21,22,20,18,1,15,7,6,2,3,4,5,16,9,10,12,11,8,13,26,23,24,25/E:(12,13)(14,15)(25,26)/F:14,17,19,21,22,20,18,1,15,7,6,2,3,4,5,16,9,10,12,11,8,13,26,23,25,24/E:(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s9;s10;s14;s15;s17;s18;s19;s20s21;s11s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;2.5952,-3.5179,0;.8602,-3.5154,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;1.727,-4.0142,0;1.7299,-2.0038,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-3.2774,-7.0069,0;1.7255,-5.0142,0;1.7313,-1.0038,0;-2.2774,-7.0083,0;1.7241,-6.0141,0;-1.2774,-7.0098,0;1.7226,-7.0141,0;-.2774,-7.0112,0;.7226,-7.0127,0;1.7328,-.0038,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;3.0275,-3.7692,0;.4272,-3.7654,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;-3.2766,-6.5069,0;-3.2781,-7.5069,0;-3.7774,-7.0062,0;2.2255,-5.0149,0;1.2255,-5.0134,0;2.2313,-1.0045,0;1.2313,-1.003,0;-2.2781,-7.5083,0;-2.2766,-6.5083,0;2.2241,-6.0149,0;1.2241,-6.0134,0;-1.2766,-6.5098,0;-1.2781,-7.5098,0;1.7219,-7.5141,0;2.2226,-7.0149,0;-.2766,-6.5112,0;-.2781,-7.5112,0;.7219,-7.5127,0;.7234,-6.5127,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL5195887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.sdf

Formula	C₂₂H₂₈FNO₂
MW	357.47
InChIKey	FQTWWBVFQSGJEM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.82
logP	6.112
PSA	49.33
MR	105.767
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.649
PM7_Total_Energy_ev	-4323.8181
PM7_Electronic_Energy_ev	-32113.81047
PM7_Dipole_Debye	3.63261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	423.71
PM7_COSMO_Volue_cubic_ang	460.37
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.561776148193509
OPENEYE_Name	2-fluoro-6-[(4-octylphenyl)methylamino]benzoic acid
SMILES	c1cc(c(c(c1)F)C(=O)O)NCc2ccc(cc2)CCCCCCCC
Canonical_SMILES	CCCCCCCCc1ccc(cc1)CNc1cccc(c1C(=O)O)F
InChI	1/C22H28FNO2/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)16-24-20-11-8-10-19(23)21(20)22(25)26/h8,10-15,24H,2-7,9,16H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H28FNO2/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)16-24-20-11-8-10-19(23)21(20)22(25)26/h8,10-15,24H,2-7,9,16H2,1H3,(H,25,26)
AuxInfo	1/1/N:14,17,19,21,22,20,18,1,15,7,6,2,3,4,5,16,9,10,12,11,8,13,26,23,24,25/E:(12,13)(14,15)(25,26)/F:14,17,19,21,22,20,18,1,15,7,6,2,3,4,5,16,9,10,12,11,8,13,26,23,25,24/E:(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s9;s10;s14;s15;s17;s18;s19;s20s21;s11s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;2.5952,-3.5179,0;.8602,-3.5154,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;1.727,-4.0142,0;1.7299,-2.0038,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-3.2774,-7.0069,0;1.7255,-5.0142,0;1.7313,-1.0038,0;-2.2774,-7.0083,0;1.7241,-6.0141,0;-1.2774,-7.0098,0;1.7226,-7.0141,0;-.2774,-7.0112,0;.7226,-7.0127,0;1.7328,-.0038,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;-1.3001,.2469,0;3.0275,-3.7692,0;.4272,-3.7654,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;-3.2766,-6.5069,0;-3.2781,-7.5069,0;-3.7774,-7.0062,0;2.2255,-5.0149,0;1.2255,-5.0134,0;2.2313,-1.0045,0;1.2313,-1.003,0;-2.2781,-7.5083,0;-2.2766,-6.5083,0;2.2241,-6.0149,0;1.2241,-6.0134,0;-1.2766,-6.5098,0;-1.2781,-7.5098,0;1.7219,-7.5141,0;2.2226,-7.0149,0;-.2766,-6.5112,0;-.2781,-7.5112,0;.7219,-7.5127,0;.7234,-6.5127,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL5195887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195887.sdf