CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186626_p0 (2528483)

Formula C₂₀H₂₄FNO

MW 313.42

InChIKey ZEIHPRCBTJDZTL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.4121

PSA 12.47

MR 95.725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.97112

PM7_Total_Energy_ev -3727.05932

PM7_Electronic_Energy_ev -27412.08178

PM7_Dipole_Debye 4.06849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 355.41

PM7_COSMO_Volue_cubic_ang 399.37

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 2.291206697927521

OPENEYE_Name 1-[3-(4-fluorophenoxy)propyl]-4-phenyl-piperidine

SMILES c1ccc(cc1)C2CCN(CC2)CCCOc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)OCCCN1CCC(CC1)c1ccccc1

InChI 1/C20H24FNO/c21-19-7-9-20(10-8-19)23-16-4-13-22-14-11-18(12-15-22)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2

InChI_3D 1S/C20H24FNO/c21-19-7-9-20(10-8-19)23-16-4-13-22-14-11-18(12-15-22)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2

AuxInfo 1/0/N:1,2,3,18,4,5,8,9,6,7,13,14,19,15,16,20,10,17,12,11,23,21,22/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s18;s18;s15s16s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;1.1236,-1.3417,0;.866,6.5104,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;3.4731,8.0156,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;

Duplicates CHEMBL5186626_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.sdf

Formula	C₂₀H₂₄FNO
MW	313.42
InChIKey	ZEIHPRCBTJDZTL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.4121
PSA	12.47
MR	95.725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.97112
PM7_Total_Energy_ev	-3727.05932
PM7_Electronic_Energy_ev	-27412.08178
PM7_Dipole_Debye	4.06849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	355.41
PM7_COSMO_Volue_cubic_ang	399.37
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	2.291206697927521
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-phenyl-piperidine
SMILES	c1ccc(cc1)C2CCN(CC2)CCCOc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)OCCCN1CCC(CC1)c1ccccc1
InChI	1/C20H24FNO/c21-19-7-9-20(10-8-19)23-16-4-13-22-14-11-18(12-15-22)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2
InChI_3D	1S/C20H24FNO/c21-19-7-9-20(10-8-19)23-16-4-13-22-14-11-18(12-15-22)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-16H2
AuxInfo	1/0/N:1,2,3,18,4,5,8,9,6,7,13,14,19,15,16,20,10,17,12,11,23,21,22/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s10s13s14;;s18;s18;s15s16s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8631,7.5104,0;1.7306,6.0079,0;1.7337,8.013,0;2.6012,6.5105,0;1.1236,-1.3417,0;.866,6.5104,0;2.6071,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;0,6.0104,0;3.4731,8.0156,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;.4297,7.7598,0;1.7299,5.5079,0;1.7322,8.513,0;3.0334,6.2592,0;-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;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;
Duplicates	CHEMBL5186626_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p0.sdf