CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100137_p0 (145)

Formula C₂₂H₂₅F₂NO

MW 357.45

InChIKey RAXXCOSHERWCGK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.8203

PSA 20.31

MR 104.193

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.9321

PM7_Total_Energy_ev -4452.40239

PM7_Electronic_Energy_ev -33467.1111

PM7_Dipole_Debye 0.96736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 382.35

PM7_COSMO_Volue_cubic_ang 452.81

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.7749266371245693

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)Cc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)CC1CCN(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

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

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7337,8.013,0;2.6012,6.5105,0;3.3955,-2.7034,0;2.0653,-3.8174,0;.866,6.5104,0;1.7656,-2.1083,0;2.6071,7.5156,0;3.0564,-3.6496,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;3.6984,-4.4163,0;.4297,7.7598,0;1.7299,5.5079,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7322,8.513,0;3.0334,6.2592,0;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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL100137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.sdf

Formula	C₂₂H₂₅F₂NO
MW	357.45
InChIKey	RAXXCOSHERWCGK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.8203
PSA	20.31
MR	104.193
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.9321
PM7_Total_Energy_ev	-4452.40239
PM7_Electronic_Energy_ev	-33467.1111
PM7_Dipole_Debye	0.96736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	382.35
PM7_COSMO_Volue_cubic_ang	452.81
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.7749266371245693
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]-1-piperidyl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)Cc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)CC1CCN(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
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
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.7501,-1.9328,0;1.42,-3.0467,0;1.7337,8.013,0;2.6012,6.5105,0;3.3955,-2.7034,0;2.0653,-3.8174,0;.866,6.5104,0;1.7656,-2.1083,0;2.6071,7.5156,0;3.0564,-3.6496,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;3.4731,8.0156,0;3.6984,-4.4163,0;.4297,7.7598,0;1.7299,5.5079,0;2.9209,-1.4628,0;.9273,-3.1324,0;1.7322,8.513,0;3.0334,6.2592,0;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;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL100137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100137_p0.sdf