CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186626_p7 (2528484)

Formula C₂₀H₂₅FNO

MW 314.42

InChIKey ZEIHPRCBTJDZTL-RDHBXZODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.6263

PSA 13.67

MR 96.6877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.43921

PM7_Total_Energy_ev -3734.56113

PM7_Electronic_Energy_ev -29006.54443

PM7_Dipole_Debye 10.70658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.053

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 339.81

PM7_COSMO_Volue_cubic_ang 408.58

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 12.053

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -7.759

PM7_Electronigativity_ev 7.759

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 7.010023404750815

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

SMILES c1ccc(cc1)C2CC[NH+](CC2)CCCOc3ccc(cc3)F

Canonical_SMILES Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](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/p+1/fC20H25FNO/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.1236,-1.3417,0;-2.7202,6.5835,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;-1.6962,9.4143,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;

Duplicates CHEMBL5186626_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.sdf

Formula	C₂₀H₂₅FNO
MW	314.42
InChIKey	ZEIHPRCBTJDZTL-RDHBXZODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.6263
PSA	13.67
MR	96.6877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.43921
PM7_Total_Energy_ev	-3734.56113
PM7_Electronic_Energy_ev	-29006.54443
PM7_Dipole_Debye	10.70658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.053
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	339.81
PM7_COSMO_Volue_cubic_ang	408.58
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	12.053
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-7.759
PM7_Electronigativity_ev	7.759
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	7.010023404750815
OPENEYE_Name	1-[3-(4-fluorophenoxy)propyl]-4-phenyl-piperidin-1-ium
SMILES	c1ccc(cc1)C2CC[NH+](CC2)CCCOc3ccc(cc3)F
Canonical_SMILES	Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](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/p+1/fC20H25FNO/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-3.3668,7.3464,0;-1.7352,6.7562,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.1236,-1.3417,0;-2.7202,6.5835,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-3.0604,5.6431,0;-1.6962,9.4143,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-3.8589,7.2579,0;-1.4136,6.3733,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;.3221,2.3928,0;
Duplicates	CHEMBL5186626_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186626_p7.sdf