CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01453_s0_p0 (1632)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey JEFVHLMGRUJLET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.5655

PSA 43.78

MR 109.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.66548

PM7_Total_Energy_ev -4042.79474

PM7_Electronic_Energy_ev -33655.32231

PM7_Dipole_Debye 5.38637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 394.81

PM7_COSMO_Volue_cubic_ang 454.74

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.2029463303848913

OPENEYE_Name ~{N}-[1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-4-piperidyl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)C(CN2CCC(CC2)N(c3ccccc3)C(=O)CC)O

Canonical_SMILES CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)C[C@@H](c1ccccc1)O

InChI 1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3

InChI_3D 1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,11,12,18,22,13,23,24,26,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s13s19;;s11s21;s16s17s21;s12s13s18;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;2.7506,-1.9356,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;1,4.0104,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;

Duplicates DB01453_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	JEFVHLMGRUJLET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.5655
PSA	43.78
MR	109.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.66548
PM7_Total_Energy_ev	-4042.79474
PM7_Electronic_Energy_ev	-33655.32231
PM7_Dipole_Debye	5.38637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	394.81
PM7_COSMO_Volue_cubic_ang	454.74
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.2029463303848913
OPENEYE_Name	~{N}-[1-[(2~{R})-2-hydroxy-2-phenyl-ethyl]-4-piperidyl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)C(CN2CCC(CC2)N(c3ccccc3)C(=O)CC)O
Canonical_SMILES	CCC(=O)N(c1ccccc1)[C@@H]1CCN(CC1)C[C@@H](c1ccccc1)O
InChI	1/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
InChI_3D	1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,7,8,9,10,14,15,16,17,21,11,12,18,22,13,23,24,26,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;s13s19;;s11s21;s16s17s21;s12s13s18;d13;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s26;/rC:0,7.0208,0;-.166,-4.874,0;.8675,6.5233,0;-.8675,6.5233,0;-.8103,-4.1092,0;.8195,-4.7042,0;.8675,5.5181,0;-.8675,5.5181,0;-.4655,-3.165,0;1.1642,-3.76,0;0,5.0104,0;.5235,-2.9855,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.3926,-2.7023,0;2.7506,-1.9356,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;1,4.0104,0;0,7.5208,0;-.3374,-5.3437,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3026,-4.1963,0;1.14,-5.088,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.7877,-2.7826,0;1.657,-3.6751,0;-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;2.3673,-2.2567,0;3.1339,-1.6146,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;1.25,3.5774,0;
Duplicates	DB01453_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01453_s0_p0.sdf