CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09177_p0 (8811)

Formula C₂₂H₂₇FN₂O

MW 354.47

InChIKey KXUBAVLIJFTASZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.2137

PSA 23.55

MR 108.447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.19568

PM7_Total_Energy_ev -4199.98868

PM7_Electronic_Energy_ev -33356.60971

PM7_Dipole_Debye 2.77278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 394.35

PM7_COSMO_Volue_cubic_ang 452

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 2.5950026032096045

OPENEYE_Name ~{N}-(4-fluorophenyl)-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)F)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccc(cc1)F)C1CCN(CC1)CCc1ccccc1

InChI 1/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

InChI_3D 1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

AuxInfo 1/0/N:19,21,1,2,3,4,5,8,9,6,7,20,14,15,22,16,17,10,12,11,18,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s13s19;s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;0,5.0104,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB09177_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.sdf

Formula	C₂₂H₂₇FN₂O
MW	354.47
InChIKey	KXUBAVLIJFTASZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.2137
PSA	23.55
MR	108.447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.19568
PM7_Total_Energy_ev	-4199.98868
PM7_Electronic_Energy_ev	-33356.60971
PM7_Dipole_Debye	2.77278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	394.35
PM7_COSMO_Volue_cubic_ang	452
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	2.5950026032096045
OPENEYE_Name	~{N}-(4-fluorophenyl)-~{N}-[1-(2-phenylethyl)-4-piperidyl]propanamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3ccc(cc3)F)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccc(cc1)F)C1CCN(CC1)CCc1ccccc1
InChI	1/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
InChI_3D	1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
AuxInfo	1/0/N:19,21,1,2,3,4,5,8,9,6,7,20,14,15,22,16,17,10,12,11,18,13,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s14;s15;s14s15;;s10;s13s19;s20;s16s17s22;s11s13s18;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;.8675,5.5181,0;-.8675,5.5181,0;1.1677,-3.7504,0;-.462,-3.1554,0;.823,-4.6946,0;-.8068,-4.0996,0;0,5.0104,0;.5235,-2.9855,0;-.166,-4.874,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;0,4.0104,0;2.7506,-1.9356,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;-.5089,-5.8134,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.3012,5.2694,0;-1.3012,5.2694,0;1.6601,-3.6633,0;-.7825,-2.7716,0;1.1452,-5.077,0;-1.2995,-4.1845,0;-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;3.0093,-3.0233,0;3.776,-2.3813,0;3.7137,-3.0856,0;.5,4.0104,0;-.5,4.0104,0;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB09177_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09177_p0.sdf