CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100137_p7 (146)

Formula C₂₂H₂₆F₂NO

MW 358.45

InChIKey RAXXCOSHERWCGK-HXDOOBOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.0345

PSA 21.51

MR 105.155

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.0993

PM7_Total_Energy_ev -4459.99662

PM7_Electronic_Energy_ev -33765.01378

PM7_Dipole_Debye 8.85001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.856

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 385.13

PM7_COSMO_Volue_cubic_ang 448.16

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 11.856

PM7_Energy_Gap_ev 8.048

PM7_Global_Hardness_ev 4.024

PM7_Global_Softness_ev 0.2485089463220676

PM7_Chemical_Potential_ev -7.832

PM7_Electronigativity_ev 7.832

PM7_Back_Donation_Energy_ev -1.006

PM7_Electrophilicity_ev 7.621797216699801

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)Cc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCCC(=O)c1ccc(cc1)F

InChI 1/C22H25F2NO/c23-20-7-3-17(4-8-20)16-18-11-14-25(15-12-18)13-1-2-22(26)19-5-9-21(24)10-6-19/h3-10,18H,1-2,11-16H2/p+1/fC22H26F2NO/h25H/q+1

InChI_3D 1S/C22H25F2NO/c23-20-7-3-17(4-8-20)16-18-11-14-25(15-12-18)13-1-2-22(26)19-5-9-21(24)10-6-19/h3-10,18H,1-2,11-16H2/p+1

AuxInfo 1/1/N:21,20,3,4,1,2,7,8,5,6,14,15,22,16,17,19,10,18,9,12,11,13,26,25,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s14s15;s10s18;s13;s20;s21;s16s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.7501,-1.9328,0;1.42,-3.0467,0;-3.0248,8.2916,0;-1.3933,7.7014,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-2.7202,6.5835,0;1.7656,-2.1083,0;-2.0363,8.474,0;3.0564,-3.6496,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.6962,9.4143,0;3.6984,-4.4163,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.3481,8.6731,0;-.9008,7.7878,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL100137_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.sdf

Formula	C₂₂H₂₆F₂NO
MW	358.45
InChIKey	RAXXCOSHERWCGK-HXDOOBOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.0345
PSA	21.51
MR	105.155
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.0993
PM7_Total_Energy_ev	-4459.99662
PM7_Electronic_Energy_ev	-33765.01378
PM7_Dipole_Debye	8.85001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.856
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	385.13
PM7_COSMO_Volue_cubic_ang	448.16
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	11.856
PM7_Energy_Gap_ev	8.048
PM7_Global_Hardness_ev	4.024
PM7_Global_Softness_ev	0.2485089463220676
PM7_Chemical_Potential_ev	-7.832
PM7_Electronigativity_ev	7.832
PM7_Back_Donation_Energy_ev	-1.006
PM7_Electrophilicity_ev	7.621797216699801
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)Cc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)C[C@@H]1CC[N@H+](CC1)CCCC(=O)c1ccc(cc1)F
InChI	1/C22H25F2NO/c23-20-7-3-17(4-8-20)16-18-11-14-25(15-12-18)13-1-2-22(26)19-5-9-21(24)10-6-19/h3-10,18H,1-2,11-16H2/p+1/fC22H26F2NO/h25H/q+1
InChI_3D	1S/C22H25F2NO/c23-20-7-3-17(4-8-20)16-18-11-14-25(15-12-18)13-1-2-22(26)19-5-9-21(24)10-6-19/h3-10,18H,1-2,11-16H2/p+1
AuxInfo	1/1/N:21,20,3,4,1,2,7,8,5,6,14,15,22,16,17,19,10,18,9,12,11,13,26,25,23,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s14s15;s10s18;s13;s20;s21;s16s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.7501,-1.9328,0;1.42,-3.0467,0;-3.0248,8.2916,0;-1.3933,7.7014,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-2.7202,6.5835,0;1.7656,-2.1083,0;-2.0363,8.474,0;3.0564,-3.6496,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.6962,9.4143,0;3.6984,-4.4163,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.3481,8.6731,0;-.9008,7.7878,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL100137_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p7.sdf