CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11650 (9351)

Formula C₂₅H₃₁NO₃

MW 393.52

InChIKey ABEJDMOBAFLQNJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.1162

PSA 47.56

MR 119.797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.05481

PM7_Total_Energy_ev -4561.5336

PM7_Electronic_Energy_ev -42202.14123

PM7_Dipole_Debye 5.66915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 400.23

PM7_COSMO_Volue_cubic_ang 515.38

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.223532744164967

OPENEYE_Name (3~{S},5~{S})-5-[3-(cyclopentoxy)-4-methoxy-phenyl]-3-(m-tolylmethyl)piperidin-2-one

SMILES c1cc(cc(c1)CC2C(=O)NCC(C2)c3ccc(c(c3)OC4CCCC4)OC)C

Canonical_SMILES COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)[C@@H](C1)Cc1cccc(c1)C

InChI 1/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

AuxInfo 1/1/N:23,24,14,15,1,3,4,16,17,2,5,7,25,18,6,19,9,10,8,21,20,22,11,12,13,26,27,29,28/E:(3,4)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;;;s14;s14;s15;;;s8s18s19;s13s18;s16s17;s9;;s10s21;s13s19;d13;s12s22;s11s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:-3.1335,-3.216,0;2.9355,1.7386,0;-2.487,-3.979,0;-2.7915,-2.2708,0;3.9198,1.9156,0;3.2377,.03,0;-1.16,-2.861,0;2.5912,.7997,0;-1.502,-3.8063,0;-1.8031,-2.0885,0;4.5663,1.1459,0;4.2285,.1992,0;-.8675,1.5027,0;7.6351,-1.5007,0;8.1669,-.6519,0;6.6632,-1.2595,0;7.5206,.1171,0;;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;6.5949,-.2618,0;-.8588,-4.572,0;5.8893,2.2638,0;-1.4629,-1.1481,0;0,2.0104,0;-1.735,2.0001,0;4.8717,-.5666,0;5.5505,1.3229,0;-3.6256,-3.3045,0;2.6139,2.1215,0;-2.6571,-4.4491,0;-3.1148,-1.8893,0;4.0899,2.3858,0;3.0655,-.4394,0;-.6675,-2.7747,0;8.0844,-1.7201,0;7.4642,-1.9706,0;8.5142,-.2922,0;8.5607,-.96,0;6.5937,-1.7547,0;6.1635,-1.2418,0;7.2845,.5578,0;7.9346,.3975,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.36,.5838,0;6.4559,.2184,0;-.476,-4.2504,0;-1.2417,-4.8936,0;-.5373,-4.9549,0;5.4188,2.4332,0;6.3597,2.0944,0;6.0587,2.7342,0;-1.933,-.978,0;-.9927,-1.3182,0;0,2.5104,0;

Duplicates DB11650

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.sdf

Formula	C₂₅H₃₁NO₃
MW	393.52
InChIKey	ABEJDMOBAFLQNJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.1162
PSA	47.56
MR	119.797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.05481
PM7_Total_Energy_ev	-4561.5336
PM7_Electronic_Energy_ev	-42202.14123
PM7_Dipole_Debye	5.66915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	400.23
PM7_COSMO_Volue_cubic_ang	515.38
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.223532744164967
OPENEYE_Name	(3~{S},5~{S})-5-[3-(cyclopentoxy)-4-methoxy-phenyl]-3-(m-tolylmethyl)piperidin-2-one
SMILES	c1cc(cc(c1)CC2C(=O)NCC(C2)c3ccc(c(c3)OC4CCCC4)OC)C
Canonical_SMILES	COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)[C@@H](C1)Cc1cccc(c1)C
InChI	1/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1
AuxInfo	1/1/N:23,24,14,15,1,3,4,16,17,2,5,7,25,18,6,19,9,10,8,21,20,22,11,12,13,26,27,29,28/E:(3,4)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;;;s14;s14;s15;;;s8s18s19;s13s18;s16s17;s9;;s10s21;s13s19;d13;s12s22;s11s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:-3.1335,-3.216,0;2.9355,1.7386,0;-2.487,-3.979,0;-2.7915,-2.2708,0;3.9198,1.9156,0;3.2377,.03,0;-1.16,-2.861,0;2.5912,.7997,0;-1.502,-3.8063,0;-1.8031,-2.0885,0;4.5663,1.1459,0;4.2285,.1992,0;-.8675,1.5027,0;7.6351,-1.5007,0;8.1669,-.6519,0;6.6632,-1.2595,0;7.5206,.1171,0;;.8675,1.5027,0;.8675,.4975,0;-.8675,.4975,0;6.5949,-.2618,0;-.8588,-4.572,0;5.8893,2.2638,0;-1.4629,-1.1481,0;0,2.0104,0;-1.735,2.0001,0;4.8717,-.5666,0;5.5505,1.3229,0;-3.6256,-3.3045,0;2.6139,2.1215,0;-2.6571,-4.4491,0;-3.1148,-1.8893,0;4.0899,2.3858,0;3.0655,-.4394,0;-.6675,-2.7747,0;8.0844,-1.7201,0;7.4642,-1.9706,0;8.5142,-.2922,0;8.5607,-.96,0;6.5937,-1.7547,0;6.1635,-1.2418,0;7.2845,.5578,0;7.9346,.3975,0;.321,-.3833,0;-.321,-.3833,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.36,.5838,0;6.4559,.2184,0;-.476,-4.2504,0;-1.2417,-4.8936,0;-.5373,-4.9549,0;5.4188,2.4332,0;6.3597,2.0944,0;6.0587,2.7342,0;-1.933,-.978,0;-.9927,-1.3182,0;0,2.5104,0;
Duplicates	DB11650
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11650.sdf