CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00661_s0_p0 (722)

Formula C₂₇H₃₈N₂O₄

MW 454.61

InChIKey SGTNSNPWRIOYBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 5.09308

PSA 63.95

MR 132.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.14953

PM7_Total_Energy_ev -5380.86304

PM7_Electronic_Energy_ev -53438.97

PM7_Dipole_Debye 3.36387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev 0.011

PM7_COSMO_Area_square_ang 469.47

PM7_COSMO_Volue_cubic_ang 611.09

PM7_Electron_Affinity_ev -0.011

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.140264061592098

OPENEYE_Name (2~{S})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile

SMILES C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2ccc(c(c2)OC)OC)C(C)C

Canonical_SMILES COc1ccc(cc1OC)CCN(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

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/t27-/m0/s1

AuxInfo 1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3301,-.5075,0;-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;4.5795,-.9409,0;4.0808,-.0741,0;4.7635,-.2582,0;-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;

Duplicates DB00661_s0_p0;DB14063_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.sdf

Formula	C₂₇H₃₈N₂O₄
MW	454.61
InChIKey	SGTNSNPWRIOYBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	5.09308
PSA	63.95
MR	132.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.14953
PM7_Total_Energy_ev	-5380.86304
PM7_Electronic_Energy_ev	-53438.97
PM7_Dipole_Debye	3.36387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	0.011
PM7_COSMO_Area_square_ang	469.47
PM7_COSMO_Volue_cubic_ang	611.09
PM7_Electron_Affinity_ev	-0.011
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.140264061592098
OPENEYE_Name	(2~{S})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile
SMILES	C(#N)C(c1ccc(c(c1)OC)OC)(CCCN(C)CCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CCN(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
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/t27-/m0/s1
AuxInfo	1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.3301,-.5075,0;-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;4.5795,-.9409,0;4.0808,-.0741,0;4.7635,-.2582,0;-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;
Duplicates	DB00661_s0_p0;DB14063_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00661_s0_p0.sdf