CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06669_p7 (5992)

Formula C₂₆H₃₇N₂O₄

MW 441.59

InChIKey UPKQNCPKPOLASS-BBXJCYIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 3.72468

PSA 77.32

MR 128.817

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.03638

PM7_Total_Energy_ev -5238.58846

PM7_Electronic_Energy_ev -46367.66185

PM7_Dipole_Debye 5.86295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 499.8

PM7_COSMO_Volue_cubic_ang 574.46

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -7.225

PM7_Electronigativity_ev 7.225

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 7.069423754062838

OPENEYE_Name [(4~{R})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH2+]CCc2ccc(c(c2)OC)OC)C(C)C

Canonical_SMILES COc1ccc(cc1OC)CC[NH2+]CCC[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/p+1/fC26H37N2O4/h28H/q+1

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/p+1/t26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.524,5.3134,0;;6.9036,2.9349,0;-.8675,.4975,0;7.7667,2.4298,0;.8675,1.5027,0;7.7756,4.435,0;.8675,.4975,0;6.9036,3.9349,0;-.8675,1.5027,0;8.6387,2.9299,0;0,2.0104,0;8.6475,3.935,0;5.0253,6.1787,0;6.3918,6.5427,0;-2.3886,3.3732,0;9.4959,1.4249,0;.866,3.5104,0;9.5179,5.4325,0;2.3818,-.3797,0;4.3868,3.0815,0;4.8881,3.9468,0;2.883,.4856,0;3.8855,2.2162,0;5.8906,5.6774,0;5.3893,4.8121,0;3.6587,5.8146,0;3.3843,1.3509,0;-2.3856,2.3732,0;9.5018,2.4248,0;0,3.0104,0;9.515,4.4325,0;0,-.5,0;6.4698,2.6861,0;-1.3001,.2469,0;7.7645,1.9298,0;1.3012,1.7514,0;7.7755,4.935,0;4.7746,5.746,0;5.2759,6.6113,0;4.5926,6.4293,0;6.8245,6.2921,0;5.9592,6.7933,0;6.6424,6.9753,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.9959,1.4278,0;9.9959,1.4219,0;9.493,.9249,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.0179,5.4339,0;10.0179,5.431,0;9.5194,5.9325,0;2.1311,-.8123,0;2.8144,-.6303,0;3.9541,3.3321,0;4.8194,2.8309,0;5.3207,3.6962,0;4.4554,4.1974,0;3.3157,.235,0;2.4504,.7362,0;3.4529,2.4668,0;4.3182,1.9656,0;6.3232,5.4268,0;3.8169,1.1003,0;2.9516,1.6015,0;

Duplicates DB06669_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.sdf

Formula	C₂₆H₃₇N₂O₄
MW	441.59
InChIKey	UPKQNCPKPOLASS-BBXJCYIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	3.72468
PSA	77.32
MR	128.817
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.03638
PM7_Total_Energy_ev	-5238.58846
PM7_Electronic_Energy_ev	-46367.66185
PM7_Dipole_Debye	5.86295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	499.8
PM7_COSMO_Volue_cubic_ang	574.46
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-7.225
PM7_Electronigativity_ev	7.225
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	7.069423754062838
OPENEYE_Name	[(4~{R})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH2+]CCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CC[NH2+]CCC[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/p+1/fC26H37N2O4/h28H/q+1
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/p+1/t26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:4.524,5.3134,0;;6.9036,2.9349,0;-.8675,.4975,0;7.7667,2.4298,0;.8675,1.5027,0;7.7756,4.435,0;.8675,.4975,0;6.9036,3.9349,0;-.8675,1.5027,0;8.6387,2.9299,0;0,2.0104,0;8.6475,3.935,0;5.0253,6.1787,0;6.3918,6.5427,0;-2.3886,3.3732,0;9.4959,1.4249,0;.866,3.5104,0;9.5179,5.4325,0;2.3818,-.3797,0;4.3868,3.0815,0;4.8881,3.9468,0;2.883,.4856,0;3.8855,2.2162,0;5.8906,5.6774,0;5.3893,4.8121,0;3.6587,5.8146,0;3.3843,1.3509,0;-2.3856,2.3732,0;9.5018,2.4248,0;0,3.0104,0;9.515,4.4325,0;0,-.5,0;6.4698,2.6861,0;-1.3001,.2469,0;7.7645,1.9298,0;1.3012,1.7514,0;7.7755,4.935,0;4.7746,5.746,0;5.2759,6.6113,0;4.5926,6.4293,0;6.8245,6.2921,0;5.9592,6.7933,0;6.6424,6.9753,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;8.9959,1.4278,0;9.9959,1.4219,0;9.493,.9249,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;9.0179,5.4339,0;10.0179,5.431,0;9.5194,5.9325,0;2.1311,-.8123,0;2.8144,-.6303,0;3.9541,3.3321,0;4.8194,2.8309,0;5.3207,3.6962,0;4.4554,4.1974,0;3.3157,.235,0;2.4504,.7362,0;3.4529,2.4668,0;4.3182,1.9656,0;6.3232,5.4268,0;3.8169,1.1003,0;2.9516,1.6015,0;
Duplicates	DB06669_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06669_p7.sdf