CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11686_p0 (9390)

Formula C₂₃H₂₈N₂O

MW 348.49

InChIKey UXIPFQUBOVWAQW-LQFNOIFHNA-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 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 4.7663

PSA 32.34

MR 113.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.44839

PM7_Total_Energy_ev -3870.58424

PM7_Electronic_Energy_ev -32182.22213

PM7_Dipole_Debye 5.35383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 401.27

PM7_COSMO_Volue_cubic_ang 459.69

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.750935878054926

OPENEYE_Name (~{E})-~{N}-[2-[2-[(1~{R},2~{S})-1-methyl-2-piperidyl]ethyl]phenyl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)Nc2ccccc2CCC3CCCCN3C

Canonical_SMILES O=C(Nc1ccccc1CC[C@@H]1CCCCN1C)/C=C/c1ccccc1

InChI 1/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,16,17,6,7,8,18,9,13,22,23,14,19,10,11,20,12,15,25,24,26/E:(3,4)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s14;;s16;s16;s17;s18;;s11;s20s22;s19s20s21;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:2.3674,-5.822,0;2.0217,-4.8836,0;3.3519,-5.9976,0;6.1891,1.4394,0;6.5348,.501,0;2.6671,-4.113,0;3.9973,-5.2269,0;5.2046,1.6149,0;5.8894,-.2697,0;3.6582,-4.2807,0;4.5592,.8443,0;4.8984,-.1019,0;4.3002,-3.514,0;3.9573,-2.5747,0;4.5993,-1.808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;3.5748,1.0198,0;2.5903,1.1954,0;0,2.0104,0;4.2563,-.8686,0;5.5843,-1.9807,0;2.0464,-6.2054,0;1.5291,-4.798,0;3.5227,-6.4675,0;6.5101,1.8227,0;7.0274,.4154,0;2.4943,-3.6438,0;4.4895,-5.3147,0;5.0338,2.0848,0;6.0623,-.7388,0;4.7927,-3.6004,0;3.4648,-2.4883,0;.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;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;3.7638,-.7823,0;

Duplicates DB11686_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.sdf

Formula	C₂₃H₂₈N₂O
MW	348.49
InChIKey	UXIPFQUBOVWAQW-LQFNOIFHNA-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	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	4.7663
PSA	32.34
MR	113.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.44839
PM7_Total_Energy_ev	-3870.58424
PM7_Electronic_Energy_ev	-32182.22213
PM7_Dipole_Debye	5.35383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	401.27
PM7_COSMO_Volue_cubic_ang	459.69
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.750935878054926
OPENEYE_Name	(~{E})-~{N}-[2-[2-[(1~{R},2~{S})-1-methyl-2-piperidyl]ethyl]phenyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)Nc2ccccc2CCC3CCCCN3C
Canonical_SMILES	O=C(Nc1ccccc1CC[C@@H]1CCCCN1C)/C=C/c1ccccc1
InChI	1/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+/t21-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,16,17,6,7,8,18,9,13,22,23,14,19,10,11,20,12,15,25,24,26/E:(3,4)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;w13;s14;;s16;s16;s17;s18;;s11;s20s22;s19s20s21;s12s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:2.3674,-5.822,0;2.0217,-4.8836,0;3.3519,-5.9976,0;6.1891,1.4394,0;6.5348,.501,0;2.6671,-4.113,0;3.9973,-5.2269,0;5.2046,1.6149,0;5.8894,-.2697,0;3.6582,-4.2807,0;4.5592,.8443,0;4.8984,-.1019,0;4.3002,-3.514,0;3.9573,-2.5747,0;4.5993,-1.808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;3.5748,1.0198,0;2.5903,1.1954,0;0,2.0104,0;4.2563,-.8686,0;5.5843,-1.9807,0;2.0464,-6.2054,0;1.5291,-4.798,0;3.5227,-6.4675,0;6.5101,1.8227,0;7.0274,.4154,0;2.4943,-3.6438,0;4.4895,-5.3147,0;5.0338,2.0848,0;6.0623,-.7388,0;4.7927,-3.6004,0;3.4648,-2.4883,0;.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;3.487,.5276,0;3.6626,1.5121,0;2.6781,1.6877,0;2.5025,.7032,0;3.7638,-.7823,0;
Duplicates	DB11686_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11686_p0.sdf