CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190421_p0 (2532644)

Formula C₂₄H₃₁FN₂O

MW 382.52

InChIKey HKNPKFPQCSRMQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.5994

PSA 23.55

MR 116.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.774

PM7_Total_Energy_ev -4499.81755

PM7_Electronic_Energy_ev -38038.81571

PM7_Dipole_Debye 5.78521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 429.4

PM7_COSMO_Volue_cubic_ang 498.33

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.479866895874263

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

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CCC)Cc3cccc(c3)F

Canonical_SMILES CCCC(=O)N(C1CCN(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

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

AuxInfo 1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;4.4221,.1196,0;.8675,5.5181,0;-.8675,5.5181,0;3.4378,-.0574,0;5.0686,-.6501,0;3.74,-1.766,0;0,5.0104,0;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;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;5.374,-2.3625,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;4.5922,.5898,0;1.3012,5.2694,0;-1.3012,5.2694,0;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;.5,4.0104,0;-.5,4.0104,0;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;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5190421_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.sdf

Formula	C₂₄H₃₁FN₂O
MW	382.52
InChIKey	HKNPKFPQCSRMQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.5994
PSA	23.55
MR	116.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.774
PM7_Total_Energy_ev	-4499.81755
PM7_Electronic_Energy_ev	-38038.81571
PM7_Dipole_Debye	5.78521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	429.4
PM7_COSMO_Volue_cubic_ang	498.33
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.479866895874263
OPENEYE_Name	~{N}-[(3-fluorophenyl)methyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]butanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)CCC)Cc3cccc(c3)F
Canonical_SMILES	CCCC(=O)N(C1CCN(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
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
AuxInfo	1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;4.4221,.1196,0;.8675,5.5181,0;-.8675,5.5181,0;3.4378,-.0574,0;5.0686,-.6501,0;3.74,-1.766,0;0,5.0104,0;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;0,4.0104,0;2.1086,-1.169,0;-.2043,-2.4537,0;-1.1893,-2.6264,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;5.374,-2.3625,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;4.5922,.5898,0;1.3012,5.2694,0;-1.3012,5.2694,0;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;.5,4.0104,0;-.5,4.0104,0;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;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5190421_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190421_p0.sdf