CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06669_p0 (5991)

Formula C₂₆H₃₆N₂O₄

MW 440.58

InChIKey UPKQNCPKPOLASS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.14178

PSA 72.74

MR 127.56

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.5314

PM7_Total_Energy_ev -5231.14701

PM7_Electronic_Energy_ev -45947.37467

PM7_Dipole_Debye 5.19367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 503.32

PM7_COSMO_Volue_cubic_ang 569.73

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.1207330845172163

OPENEYE_Name (2~{R})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-isopropyl-pentanenitrile

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCCNCCc2ccc(c(c2)OC)OC)C(C)C

Canonical_SMILES COc1ccc(cc1OC)CCNCCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N

InChI 1/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

InChI_3D 1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3/t26-/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,19,21,2,3,4,5,20,22,24,23,6,7,1,25,8,9,10,11,12,13,26,27,28,29,30,31,32/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;;;;;;s8;;s21;s20;s21;s14s15;s1s9s22s25;t1;s23s24;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:3.4561,-6.0063,0;;1.9551,-5.8694,0;-.8675,.4975,0;.955,-5.8723,0;.8675,1.5027,0;1.955,-4.1343,0;.8675,.4975,0;2.4576,-5.0048,0;-.8675,1.5027,0;.4524,-5.0018,0;0,2.0104,0;.9499,-4.1284,0;4.4561,-6.0077,0;5.4576,-5.0092,0;-2.3886,3.3732,0;-1.045,-5.8722,0;.866,3.5104,0;-.5501,-3.2623,0;1.7328,-.0038,0;3.4605,-3.0063,0;3.459,-4.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;4.4576,-5.0077,0;3.4576,-5.0063,0;3.4547,-7.0063,0;3.4634,-1.0063,0;-2.3856,2.3732,0;-.5476,-5.0047,0;0,3.0104,0;.4499,-3.2623,0;0,-.5,0;2.2051,-6.3024,0;-1.3001,.2469,0;.7057,-6.3057,0;1.3012,1.7514,0;2.2063,-3.702,0;3.9561,-6.007,0;4.9561,-6.0084,0;4.4554,-6.5077,0;5.4583,-4.5092,0;5.4569,-5.5092,0;5.9576,-5.0099,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.6112,-6.121,0;-1.4787,-5.6235,0;-1.2937,-6.306,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.5501,-3.7623,0;-.5501,-2.7623,0;-1.0501,-3.2623,0;1.4822,-.4364,0;1.9834,.4289,0;3.9605,-3.007,0;2.9605,-3.0055,0;3.959,-4.007,0;2.959,-4.0055,0;2.3475,-.9377,0;2.8487,-.0724,0;3.9619,-2.007,0;2.9619,-2.0055,0;4.4583,-4.5077,0;3.8968,-.7569,0;

Duplicates DB06669_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.sdf

Formula	C₂₆H₃₆N₂O₄
MW	440.58
InChIKey	UPKQNCPKPOLASS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.14178
PSA	72.74
MR	127.56
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.5314
PM7_Total_Energy_ev	-5231.14701
PM7_Electronic_Energy_ev	-45947.37467
PM7_Dipole_Debye	5.19367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	503.32
PM7_COSMO_Volue_cubic_ang	569.73
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.1207330845172163
OPENEYE_Name	(2~{R})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-isopropyl-pentanenitrile
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCCNCCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CCNCCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N
InChI	1/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3
InChI_3D	1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3/t26-/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,19,21,2,3,4,5,20,22,24,23,6,7,1,25,8,9,10,11,12,13,26,27,28,29,30,31,32/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;;;;;;s8;;s21;s20;s21;s14s15;s1s9s22s25;t1;s23s24;s10s16;s11s17;s12s18;s13s19;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:3.4561,-6.0063,0;;1.9551,-5.8694,0;-.8675,.4975,0;.955,-5.8723,0;.8675,1.5027,0;1.955,-4.1343,0;.8675,.4975,0;2.4576,-5.0048,0;-.8675,1.5027,0;.4524,-5.0018,0;0,2.0104,0;.9499,-4.1284,0;4.4561,-6.0077,0;5.4576,-5.0092,0;-2.3886,3.3732,0;-1.045,-5.8722,0;.866,3.5104,0;-.5501,-3.2623,0;1.7328,-.0038,0;3.4605,-3.0063,0;3.459,-4.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;4.4576,-5.0077,0;3.4576,-5.0063,0;3.4547,-7.0063,0;3.4634,-1.0063,0;-2.3856,2.3732,0;-.5476,-5.0047,0;0,3.0104,0;.4499,-3.2623,0;0,-.5,0;2.2051,-6.3024,0;-1.3001,.2469,0;.7057,-6.3057,0;1.3012,1.7514,0;2.2063,-3.702,0;3.9561,-6.007,0;4.9561,-6.0084,0;4.4554,-6.5077,0;5.4583,-4.5092,0;5.4569,-5.5092,0;5.9576,-5.0099,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-.6112,-6.121,0;-1.4787,-5.6235,0;-1.2937,-6.306,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.5501,-3.7623,0;-.5501,-2.7623,0;-1.0501,-3.2623,0;1.4822,-.4364,0;1.9834,.4289,0;3.9605,-3.007,0;2.9605,-3.0055,0;3.959,-4.007,0;2.959,-4.0055,0;2.3475,-.9377,0;2.8487,-.0724,0;3.9619,-2.007,0;2.9619,-2.0055,0;4.4583,-4.5077,0;3.8968,-.7569,0;
Duplicates	DB06669_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p0.sdf