CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01228_s0_p0 (1440)

Formula C₂₂H₂₈N₂O₂

MW 352.48

InChIKey PJWPNDMDCLXCOM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.3753

PSA 41.57

MR 110.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.85828

PM7_Total_Energy_ev -4043.03471

PM7_Electronic_Energy_ev -34565.22736

PM7_Dipole_Debye 6.14216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 380.81

PM7_COSMO_Volue_cubic_ang 458.51

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.4593592675274527

OPENEYE_Name 4-methoxy-~{N}-[2-[2-[(1~{S},2~{R})-1-methyl-2-piperidyl]ethyl]phenyl]benzamide

SMILES c1ccc(c(c1)CCC2CCCCN2C)NC(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@H]1CCCCN1C

InChI 1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/t19-/m1/s1

AuxInfo 1/1/N:19,20,1,2,14,15,5,16,6,21,3,4,22,7,8,17,10,9,18,12,11,13,24,23,25,26/E:(11,12)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;;;s10;s18s21;s17s18s19;s11s13;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:6.1891,1.4394,0;6.5348,.501,0;4.3029,-3.513,0;2.9727,-2.3991,0;5.2046,1.6149,0;5.8894,-.2697,0;3.6576,-4.2837,0;2.3274,-3.1698,0;3.9573,-2.5747,0;4.5592,.8443,0;4.8984,-.1019,0;2.6665,-4.116,0;4.5993,-1.808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;2.3674,-5.822,0;3.5748,1.0198,0;2.5903,1.1954,0;0,2.0104,0;4.2563,-.8686,0;5.5843,-1.9807,0;2.0245,-4.8827,0;6.5101,1.8227,0;7.0274,.4154,0;4.7955,-3.5987,0;2.802,-1.9292,0;5.0338,2.0848,0;6.0623,-.7388,0;3.8304,-4.7529,0;1.8351,-3.082,0;.321,-.3833,0;-.321,-.3833,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8977,-5.9935,0;2.8371,-5.6505,0;2.5389,-6.2917,0;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;3.7638,-.7823,0;

Duplicates DB01228_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.sdf

Formula	C₂₂H₂₈N₂O₂
MW	352.48
InChIKey	PJWPNDMDCLXCOM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.3753
PSA	41.57
MR	110.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.85828
PM7_Total_Energy_ev	-4043.03471
PM7_Electronic_Energy_ev	-34565.22736
PM7_Dipole_Debye	6.14216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	380.81
PM7_COSMO_Volue_cubic_ang	458.51
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.4593592675274527
OPENEYE_Name	4-methoxy-~{N}-[2-[2-[(1~{S},2~{R})-1-methyl-2-piperidyl]ethyl]phenyl]benzamide
SMILES	c1ccc(c(c1)CCC2CCCCN2C)NC(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@H]1CCCCN1C
InChI	1/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/t19-/m1/s1
AuxInfo	1/1/N:19,20,1,2,14,15,5,16,6,21,3,4,22,7,8,17,10,9,18,12,11,13,24,23,25,26/E:(11,12)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s14;s15;s16;;;s10;s18s21;s17s18s19;s11s13;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;/rC:6.1891,1.4394,0;6.5348,.501,0;4.3029,-3.513,0;2.9727,-2.3991,0;5.2046,1.6149,0;5.8894,-.2697,0;3.6576,-4.2837,0;2.3274,-3.1698,0;3.9573,-2.5747,0;4.5592,.8443,0;4.8984,-.1019,0;2.6665,-4.116,0;4.5993,-1.808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;2.3674,-5.822,0;3.5748,1.0198,0;2.5903,1.1954,0;0,2.0104,0;4.2563,-.8686,0;5.5843,-1.9807,0;2.0245,-4.8827,0;6.5101,1.8227,0;7.0274,.4154,0;4.7955,-3.5987,0;2.802,-1.9292,0;5.0338,2.0848,0;6.0623,-.7388,0;3.8304,-4.7529,0;1.8351,-3.082,0;.321,-.3833,0;-.321,-.3833,0;-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;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.8977,-5.9935,0;2.8371,-5.6505,0;2.5389,-6.2917,0;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;3.7638,-.7823,0;
Duplicates	DB01228_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01228_s0_p0.sdf