CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13554_p7 (11313)

Formula C₂₂H₂₇FNO₂

MW 356.46

InChIKey AGAHNABIDCTLHW-CCFCNLAFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.2327

PSA 41.74

MR 106.401

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.87304

PM7_Total_Energy_ev -4303.1037

PM7_Electronic_Energy_ev -34514.79273

PM7_Dipole_Debye 5.49026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.893

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 379.88

PM7_COSMO_Volue_cubic_ang 446.61

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 11.893

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 7.665035625697631

OPENEYE_Name 1-(4-fluorophenyl)-4-[4-hydroxy-4-(p-tolyl)piperidin-1-ium-1-yl]butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)C)O)F

Canonical_SMILES Cc1ccc(cc1)[C@]1(O)CC[N@@H+](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/p+1/fC22H27FNO2/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-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;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB13554_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.sdf

Formula	C₂₂H₂₇FNO₂
MW	356.46
InChIKey	AGAHNABIDCTLHW-CCFCNLAFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.2327
PSA	41.74
MR	106.401
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.87304
PM7_Total_Energy_ev	-4303.1037
PM7_Electronic_Energy_ev	-34514.79273
PM7_Dipole_Debye	5.49026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.893
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	379.88
PM7_COSMO_Volue_cubic_ang	446.61
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	11.893
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	7.665035625697631
OPENEYE_Name	1-(4-fluorophenyl)-4-[4-hydroxy-4-(p-tolyl)piperidin-1-ium-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)C)O)F
Canonical_SMILES	Cc1ccc(cc1)[C@]1(O)CC[N@@H+](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/p+1/fC22H27FNO2/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.3668,7.3464,0;-1.7352,6.7562,0;2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;-3.0248,8.2916,0;-1.3933,7.7014,0;-2.7202,6.5835,0;1.1236,-1.3417,0;2.4144,-2.883,0;-2.0363,8.474,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.0564,-3.6496,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;-1.6962,9.4143,0;-3.8589,7.2579,0;-1.4136,6.3733,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;2.6731,-3.9707,0;3.4397,-3.3286,0;3.3774,-4.033,0;-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;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB13554_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13554_p7.sdf