CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00661_s0_p7 (723)

Formula C₂₇H₃₉N₂O₄

MW 455.62

InChIKey SGTNSNPWRIOYBX-YQFKGGPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 3.67598

PSA 65.15

MR 133.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.06418

PM7_Total_Energy_ev -5388.55921

PM7_Electronic_Energy_ev -54439.16634

PM7_Dipole_Debye 10.42041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev -3.433

PM7_COSMO_Area_square_ang 465.79

PM7_COSMO_Volue_cubic_ang 606.89

PM7_Electron_Affinity_ev 3.433

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -7.149

PM7_Electronigativity_ev 7.149

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 6.876776237890205

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

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

Canonical_SMILES COc1ccc(cc1OC)CC[N@H+](CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C

InChI 1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/fC27H39N2O4/h29H/q+1

InChI_3D 1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/t27-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,19,20,22,2,3,4,5,21,23,25,24,6,7,1,26,8,9,10,11,12,13,27,28,29,30,31,32,33/E:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;;;;;;;s8;;s22;s21;s22;s14s15;s1s9s23s26;t1;s16s24s25;s10s17;s11s18;s12s19;s13s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:6.4233,-3.8766,0;;6.9284,-1.2785,0;-.8675,.4975,0;7.4259,-.411,0;.8675,1.5027,0;8.4311,-2.146,0;.8675,.4975,0;7.4259,-2.146,0;-.8675,1.5027,0;8.4311,-.411,0;0,2.0104,0;8.9388,-1.2785,0;7.2886,-4.3778,0;8.6552,-4.0138,0;3.9647,-.141,0;-2.3886,3.3732,0;8.4259,1.3211,0;.866,3.5104,0;10.4388,-.4125,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0593,-2.51,0;2.5981,-.505,0;4.3287,-1.5075,0;7.7899,-3.5125,0;6.9246,-3.0113,0;5.9221,-4.7419,0;3.4634,-1.0063,0;-2.3856,2.3732,0;8.9285,.4565,0;0,3.0104,0;9.9388,-1.2785,0;0,-.5,0;6.4284,-1.2785,0;-1.3001,.2469,0;7.1752,.0217,0;1.3012,1.7514,0;8.6798,-2.5797,0;6.856,-4.1272,0;7.7213,-4.6285,0;7.038,-4.8105,0;8.4046,-4.4465,0;8.9058,-3.5812,0;9.0878,-4.2644,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.9937,1.0698,0;8.8582,1.5723,0;8.1747,1.7533,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.8718,-.6625,0;10.0057,-.1625,0;10.6888,.0205,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.0405,-3.0799,0;3.2128,-1.4389,0;

Duplicates DB00661_s0_p7;DB14063_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.sdf

Formula	C₂₇H₃₉N₂O₄
MW	455.62
InChIKey	SGTNSNPWRIOYBX-YQFKGGPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	3.67598
PSA	65.15
MR	133.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.06418
PM7_Total_Energy_ev	-5388.55921
PM7_Electronic_Energy_ev	-54439.16634
PM7_Dipole_Debye	10.42041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	-3.433
PM7_COSMO_Area_square_ang	465.79
PM7_COSMO_Volue_cubic_ang	606.89
PM7_Electron_Affinity_ev	3.433
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-7.149
PM7_Electronigativity_ev	7.149
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	6.876776237890205
OPENEYE_Name	(~{S})-[(4~{S})-4-cyano-4-(3,4-dimethoxyphenyl)-5-methyl-hexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCC[NH+](C)CCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CC[N@H+](CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C
InChI	1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/fC27H39N2O4/h29H/q+1
InChI_3D	1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1/t27-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,19,20,22,2,3,4,5,21,23,25,24,6,7,1,26,8,9,10,11,12,13,27,28,29,30,31,32,33/E:(1,2)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;;;s2d6;s3d7;s4;s5;s6d10;s7d11;;;;;;;;s8;;s22;s21;s22;s14s15;s1s9s23s26;t1;s16s24s25;s10s17;s11s18;s12s19;s13s20;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/rC:6.4233,-3.8766,0;;6.9284,-1.2785,0;-.8675,.4975,0;7.4259,-.411,0;.8675,1.5027,0;8.4311,-2.146,0;.8675,.4975,0;7.4259,-2.146,0;-.8675,1.5027,0;8.4311,-.411,0;0,2.0104,0;8.9388,-1.2785,0;7.2886,-4.3778,0;8.6552,-4.0138,0;3.9647,-.141,0;-2.3886,3.3732,0;8.4259,1.3211,0;.866,3.5104,0;10.4388,-.4125,0;1.7328,-.0038,0;5.194,-2.0088,0;6.0593,-2.51,0;2.5981,-.505,0;4.3287,-1.5075,0;7.7899,-3.5125,0;6.9246,-3.0113,0;5.9221,-4.7419,0;3.4634,-1.0063,0;-2.3856,2.3732,0;8.9285,.4565,0;0,3.0104,0;9.9388,-1.2785,0;0,-.5,0;6.4284,-1.2785,0;-1.3001,.2469,0;7.1752,.0217,0;1.3012,1.7514,0;8.6798,-2.5797,0;6.856,-4.1272,0;7.7213,-4.6285,0;7.038,-4.8105,0;8.4046,-4.4465,0;8.9058,-3.5812,0;9.0878,-4.2644,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.9937,1.0698,0;8.8582,1.5723,0;8.1747,1.7533,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.8718,-.6625,0;10.0057,-.1625,0;10.6888,.0205,0;1.9834,.4289,0;1.4822,-.4364,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;8.0405,-3.0799,0;3.2128,-1.4389,0;
Duplicates	DB00661_s0_p7;DB14063_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p7.sdf