CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12923_s0_p0 (10685)

Formula C₂₈H₄₀N₂O₅

MW 484.63

InChIKey XQLWNAFCTODIRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.10168

PSA 73.18

MR 138.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.27973

PM7_Total_Energy_ev -5825.62751

PM7_Electronic_Energy_ev -59889.67003

PM7_Dipole_Debye 5.60171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 483.58

PM7_COSMO_Volue_cubic_ang 643.35

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.326

PM7_Electronigativity_ev 4.326

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.127589358799454

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

SMILES C(#N)C(c1cc(c(c(c1)OC)OC)OC)(CCCN(C)CCc2ccc(c(c2)OC)OC)C(C)C

Canonical_SMILES COc1ccc(cc1OC)CCN(CCC[C@](c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C

InChI 1/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3

InChI_3D 1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/t28-/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,19,20,21,23,2,3,22,24,26,25,4,5,6,1,27,7,8,9,10,11,12,13,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(17,18)(25,26)(33,34)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;;;;;;;;;s7;;s23;s22;s23;s14s15;s1s8s24s27;t1;s16s25s26;s9s17;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:2.4576,-5.0048,0;;-.8675,.4975,0;.8675,1.5027,0;4.9564,-4.1409,0;4.9538,-5.8759,0;.8675,.4975,0;4.4576,-5.0077,0;-.8675,1.5027,0;0,2.0104,0;5.9616,-4.1424,0;5.959,-5.8774,0;6.468,-5.0106,0;2.4561,-6.0048,0;3.4547,-7.0063,0;4.3301,-.5075,0;-2.3886,3.3732,0;.866,3.5104,0;5.959,-2.4103,0;7.4552,-6.75,0;7.9692,-4.1468,0;1.7328,-.0038,0;3.4605,-3.0063,0;3.459,-4.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;3.4561,-6.0063,0;3.4576,-5.0063,0;1.4576,-5.0034,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;6.4603,-3.2756,0;6.4552,-6.7456,0;7.468,-5.0121,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7064,-3.7079,0;4.7026,-6.3082,0;2.4569,-5.5048,0;2.4554,-6.5048,0;1.9561,-6.0041,0;3.9547,-7.007,0;2.9547,-7.0055,0;3.454,-7.5063,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3916,-2.1597,0;5.5263,-2.661,0;5.7083,-1.9777,0;7.4574,-6.25,0;7.453,-7.25,0;7.9552,-6.7522,0;7.5366,-3.8962,0;8.4019,-4.3974,0;8.2199,-3.7141,0;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;3.9561,-6.007,0;

Duplicates DB12923_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.sdf

Formula	C₂₈H₄₀N₂O₅
MW	484.63
InChIKey	XQLWNAFCTODIRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.10168
PSA	73.18
MR	138.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.27973
PM7_Total_Energy_ev	-5825.62751
PM7_Electronic_Energy_ev	-59889.67003
PM7_Dipole_Debye	5.60171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	483.58
PM7_COSMO_Volue_cubic_ang	643.35
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.326
PM7_Electronigativity_ev	4.326
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.127589358799454
OPENEYE_Name	(2~{R})-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILES	C(#N)C(c1cc(c(c(c1)OC)OC)OC)(CCCN(C)CCc2ccc(c(c2)OC)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1OC)CCN(CCC[C@](c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C
InChI	1/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
InChI_3D	1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/t28-/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,19,20,21,23,2,3,22,24,26,25,4,5,6,1,27,7,8,9,10,11,12,13,28,29,30,31,32,33,34,35/E:(1,2)(6,7)(17,18)(25,26)(33,34)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s2d4;d5s6;s3;s4d9;s5;d6;d11s12;;;;;;;;;s7;;s23;s22;s23;s14s15;s1s8s24s27;t1;s16s25s26;s9s17;s10s18;s11s19;s12s20;s13s21;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:2.4576,-5.0048,0;;-.8675,.4975,0;.8675,1.5027,0;4.9564,-4.1409,0;4.9538,-5.8759,0;.8675,.4975,0;4.4576,-5.0077,0;-.8675,1.5027,0;0,2.0104,0;5.9616,-4.1424,0;5.959,-5.8774,0;6.468,-5.0106,0;2.4561,-6.0048,0;3.4547,-7.0063,0;4.3301,-.5075,0;-2.3886,3.3732,0;.866,3.5104,0;5.959,-2.4103,0;7.4552,-6.75,0;7.9692,-4.1468,0;1.7328,-.0038,0;3.4605,-3.0063,0;3.459,-4.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;3.4561,-6.0063,0;3.4576,-5.0063,0;1.4576,-5.0034,0;3.4634,-1.0063,0;-2.3856,2.3732,0;0,3.0104,0;6.4603,-3.2756,0;6.4552,-6.7456,0;7.468,-5.0121,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7064,-3.7079,0;4.7026,-6.3082,0;2.4569,-5.5048,0;2.4554,-6.5048,0;1.9561,-6.0041,0;3.9547,-7.007,0;2.9547,-7.0055,0;3.454,-7.5063,0;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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.3916,-2.1597,0;5.5263,-2.661,0;5.7083,-1.9777,0;7.4574,-6.25,0;7.453,-7.25,0;7.9552,-6.7522,0;7.5366,-3.8962,0;8.4019,-4.3974,0;8.2199,-3.7141,0;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;3.9561,-6.007,0;
Duplicates	DB12923_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12923_s0_p0.sdf