CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13554_p0 (11312)

Formula C₂₂H₂₆FNO₂

MW 355.45

InChIKey AGAHNABIDCTLHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.0185

PSA 40.54

MR 105.438

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.33443

PM7_Total_Energy_ev -4295.57403

PM7_Electronic_Energy_ev -34131.66389

PM7_Dipole_Debye 2.5809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 377.05

PM7_COSMO_Volue_cubic_ang 451.31

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.816868384060628

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-hydroxy-4-(p-tolyl)-1-piperidyl]butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)C)O)F

Canonical_SMILES Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F

InChI 1/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

InChI_3D 1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3

AuxInfo 1/0/N:19,21,20,5,6,1,2,3,4,7,8,14,15,22,16,17,11,9,10,12,13,18,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s11;s13;s20;s21;s16s17s22;d13;s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.7337,8.013,0;2.6012,6.5105,0;.866,6.5104,0;1.1236,-1.3417,0;2.4144,-2.883,0;2.6071,7.5156,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates DB13554_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.sdf

Formula	C₂₂H₂₆FNO₂
MW	355.45
InChIKey	AGAHNABIDCTLHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.0185
PSA	40.54
MR	105.438
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.33443
PM7_Total_Energy_ev	-4295.57403
PM7_Electronic_Energy_ev	-34131.66389
PM7_Dipole_Debye	2.5809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	377.05
PM7_COSMO_Volue_cubic_ang	451.31
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.816868384060628
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-hydroxy-4-(p-tolyl)-1-piperidyl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)C)O)F
Canonical_SMILES	Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F
InChI	1/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
InChI_3D	1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
AuxInfo	1/0/N:19,21,20,5,6,1,2,3,4,7,8,14,15,22,16,17,11,9,10,12,13,18,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;;;s14;s15;s10s14s15;s11;s13;s20;s21;s16s17s22;d13;s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.8631,7.5104,0;1.7306,6.0079,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.7337,8.013,0;2.6012,6.5105,0;.866,6.5104,0;1.1236,-1.3417,0;2.4144,-2.883,0;2.6071,7.5156,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-.866,6.5104,0;-1.1236,-1.3417,0;3.4731,8.0156,0;.4297,7.7598,0;1.7299,5.5079,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	DB13554_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p0.sdf