CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190421_p7 (2532645)

Formula C₂₄H₃₂FN₂O

MW 383.53

InChIKey HKNPKFPQCSRMQU-GOPGOCLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.8136

PSA 24.75

MR 117.486

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.5092

PM7_Total_Energy_ev -4507.51056

PM7_Electronic_Energy_ev -38616.03516

PM7_Dipole_Debye 8.51377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.263

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 430.09

PM7_COSMO_Volue_cubic_ang 500.28

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 12.263

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -7.8705

PM7_Electronigativity_ev 7.8705

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 7.051197524188958

OPENEYE_Name ~{N}-[(3-fluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]butanamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CCC)Cc3cccc(c3)F

Canonical_SMILES CCCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1cccc(c1)F

InChI 1/C24H31FN2O/c1-2-7-24(28)27(19-21-10-6-11-22(25)18-21)23-13-16-26(17-14-23)15-12-20-8-4-3-5-9-20/h3-6,8-11,18,23H,2,7,12-17,19H2,1H3/p+1/fC24H32FN2O/h26H/q+1

InChI_3D 1S/C24H31FN2O/c1-2-7-24(28)27(19-21-10-6-11-22(25)18-21)23-13-16-26(17-14-23)15-12-20-8-4-3-5-9-20/h3-6,8-11,18,23H,2,7,12-17,19H2,1H3/p+1

AuxInfo 1/1/N:19,23,1,2,3,4,22,5,6,7,8,20,14,15,24,16,17,9,21,10,11,12,18,13,28,25,26,27/E:(4,5)(8,9)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s14;s15;s14s15;;s10;s11;s13;s19s22;s20;s16s17s24;s13s18s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.4221,.1196,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.4378,-.0574,0;5.0686,-.6501,0;3.74,-1.766,0;-2.4161,4.8783,0;3.0935,-.9963,0;4.7308,-1.5968,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;5.374,-2.3625,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;4.5922,.5898,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.1163,.3255,0;5.5607,-.5616,0;3.5679,-2.2354,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-1.2756,-2.1339,0;-1.103,-3.1189,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5190421_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.sdf

Formula	C₂₄H₃₂FN₂O
MW	383.53
InChIKey	HKNPKFPQCSRMQU-GOPGOCLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.8136
PSA	24.75
MR	117.486
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.5092
PM7_Total_Energy_ev	-4507.51056
PM7_Electronic_Energy_ev	-38616.03516
PM7_Dipole_Debye	8.51377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.263
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	430.09
PM7_COSMO_Volue_cubic_ang	500.28
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	12.263
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-7.8705
PM7_Electronigativity_ev	7.8705
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	7.051197524188958
OPENEYE_Name	~{N}-[(3-fluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]butanamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)CCC)Cc3cccc(c3)F
Canonical_SMILES	CCCC(=O)N([C@@H]1CC[N@H+](CC1)CCc1ccccc1)Cc1cccc(c1)F
InChI	1/C24H31FN2O/c1-2-7-24(28)27(19-21-10-6-11-22(25)18-21)23-13-16-26(17-14-23)15-12-20-8-4-3-5-9-20/h3-6,8-11,18,23H,2,7,12-17,19H2,1H3/p+1/fC24H32FN2O/h26H/q+1
InChI_3D	1S/C24H31FN2O/c1-2-7-24(28)27(19-21-10-6-11-22(25)18-21)23-13-16-26(17-14-23)15-12-20-8-4-3-5-9-20/h3-6,8-11,18,23H,2,7,12-17,19H2,1H3/p+1
AuxInfo	1/1/N:19,23,1,2,3,4,22,5,6,7,8,20,14,15,24,16,17,9,21,10,11,12,18,13,28,25,26,27/E:(4,5)(8,9)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s14;s15;s14s15;;s10;s11;s13;s19s22;s20;s16s17s24;s13s18s21;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.4221,.1196,0;-2.0798,5.8255,0;-3.4067,4.7077,0;3.4378,-.0574,0;5.0686,-.6501,0;3.74,-1.766,0;-2.4161,4.8783,0;3.0935,-.9963,0;4.7308,-1.5968,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.1743,-2.7991,0;-1.7718,4.1135,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;5.374,-2.3625,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;4.5922,.5898,0;-1.5878,5.9148,0;-3.5781,4.238,0;3.1163,.3255,0;5.5607,-.5616,0;3.5679,-2.2354,0;-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;-2.0879,-3.2916,0;-2.2606,-2.3066,0;-2.6668,-2.8855,0;-1.3894,4.4357,0;-2.1542,3.7914,0;2.1949,-1.6615,0;2.0222,-.6765,0;-.118,-2.9462,0;-.2907,-1.9612,0;-1.2756,-2.1339,0;-1.103,-3.1189,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5190421_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p7.sdf