CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13106_p0 (10871)

Formula C₂₆H₄₅NO₈

MW 499.64

InChIKey MKGDNVHZSCXBKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 3.8876

PSA 108.44

MR 136.933

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.39362

PM7_Total_Energy_ev -6351.96656

PM7_Electronic_Energy_ev -65366.74992

PM7_Dipole_Debye 2.76306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 527.27

PM7_COSMO_Volue_cubic_ang 660.33

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 9.926

PM7_Global_Hardness_ev 4.963

PM7_Global_Softness_ev 0.20149103364900262

PM7_Chemical_Potential_ev -4.055

PM7_Electronigativity_ev 4.055

PM7_Back_Donation_Energy_ev -1.24075

PM7_Electrophilicity_ev 1.6565610517831957

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{R},5~{S})-3,4,5-tri(butanoyloxy)-1-butyl-2-piperidyl]methyl butanoate

SMILES C(=O)(CCC)OC1CN(C(C(C1OC(=O)CCC)OC(=O)CCC)COC(=O)CCC)CCCC

Canonical_SMILES CCCCN1C[C@H](OC(=O)CCC)[C@H]([C@@H]([C@H]1COC(=O)CCC)OC(=O)CCC)OC(=O)CCC

InChI 1/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3

InChI_3D 1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3/t19-,20+,25-,26-/m1/s1

AuxInfo 1/0/N:14,13,10,12,11,24,23,20,22,21,25,18,15,17,16,26,5,19,9,6,4,1,3,2,8,7,27,31,28,30,29,35,32,34,33/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;;;;;;s1;s2;s3;s4;s9;s10s15;s11s16;s12s17;s13s18;s14;s24;s25;s5s9s26;d1;d2;d3;d4;s1s6;s2s7;s3s8;s4s19;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;2.5444,3.5492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4679,-4.1447,0;2.2253,-4.006,0;3.8249,-1.8937,0;3.5816,6.3642,0;0,6.7604,0;-2.7875,-2.264,0;.9412,-2.4727,0;3.4795,.0762,0;2.8901,4.4875,0;1.2132,2.441,0;-3.1277,-3.2044,0;1.5832,-3.2394,0;3.6522,-.9087,0;3.2358,5.4258,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-3.0916,-.5589,0;-.6859,-1.8787,0;2.1516,-1.0358,0;3.1842,2.7806,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.5589,3.3794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.9978,-4.3148,0;-3.638,-4.6149,0;-3.9381,-3.9746,0;2.6086,-3.685,0;1.8419,-4.327,0;2.5463,-4.3894,0;3.3324,-1.9801,0;4.3174,-1.8074,0;3.9112,-2.3862,0;3.1124,6.537,0;4.0507,6.1913,0;3.7544,6.8333,0;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.3245,-2.1517,0;.5578,-2.7937,0;3.972,.1626,0;3.3931,.5687,0;3.3593,4.3146,0;2.421,4.6603,0;.744,2.6139,0;1.6824,2.2682,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;1.1999,-3.5604,0;1.9665,-2.9183,0;3.1597,-.9951,0;4.1447,-.8224,0;2.7667,5.5987,0;3.705,5.253,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;

Duplicates DB13106_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.sdf

Formula	C₂₆H₄₅NO₈
MW	499.64
InChIKey	MKGDNVHZSCXBKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	3.8876
PSA	108.44
MR	136.933
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.39362
PM7_Total_Energy_ev	-6351.96656
PM7_Electronic_Energy_ev	-65366.74992
PM7_Dipole_Debye	2.76306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	527.27
PM7_COSMO_Volue_cubic_ang	660.33
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	9.926
PM7_Global_Hardness_ev	4.963
PM7_Global_Softness_ev	0.20149103364900262
PM7_Chemical_Potential_ev	-4.055
PM7_Electronigativity_ev	4.055
PM7_Back_Donation_Energy_ev	-1.24075
PM7_Electrophilicity_ev	1.6565610517831957
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{R},5~{S})-3,4,5-tri(butanoyloxy)-1-butyl-2-piperidyl]methyl butanoate
SMILES	C(=O)(CCC)OC1CN(C(C(C1OC(=O)CCC)OC(=O)CCC)COC(=O)CCC)CCCC
Canonical_SMILES	CCCCN1C[C@H](OC(=O)CCC)[C@H]([C@@H]([C@H]1COC(=O)CCC)OC(=O)CCC)OC(=O)CCC
InChI	1/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3
InChI_3D	1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3/t19-,20+,25-,26-/m1/s1
AuxInfo	1/0/N:14,13,10,12,11,24,23,20,22,21,25,18,15,17,16,26,5,19,9,6,4,1,3,2,8,7,27,31,28,30,29,35,32,34,33/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s8;;;;;;s1;s2;s3;s4;s9;s10s15;s11s16;s12s17;s13s18;s14;s24;s25;s5s9s26;d1;d2;d3;d4;s1s6;s2s7;s3s8;s4s19;s5;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;2.5444,3.5492,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-3.4679,-4.1447,0;2.2253,-4.006,0;3.8249,-1.8937,0;3.5816,6.3642,0;0,6.7604,0;-2.7875,-2.264,0;.9412,-2.4727,0;3.4795,.0762,0;2.8901,4.4875,0;1.2132,2.441,0;-3.1277,-3.2044,0;1.5832,-3.2394,0;3.6522,-.9087,0;3.2358,5.4258,0;0,5.7604,0;0,4.7604,0;0,3.7604,0;0,2.0104,0;-3.0916,-.5589,0;-.6859,-1.8787,0;2.1516,-1.0358,0;3.1842,2.7806,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.5589,3.3794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.9978,-4.3148,0;-3.638,-4.6149,0;-3.9381,-3.9746,0;2.6086,-3.685,0;1.8419,-4.327,0;2.5463,-4.3894,0;3.3324,-1.9801,0;4.3174,-1.8074,0;3.9112,-2.3862,0;3.1124,6.537,0;4.0507,6.1913,0;3.7544,6.8333,0;-.5,6.7604,0;.5,6.7604,0;0,7.2604,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;1.3245,-2.1517,0;.5578,-2.7937,0;3.972,.1626,0;3.3931,.5687,0;3.3593,4.3146,0;2.421,4.6603,0;.744,2.6139,0;1.6824,2.2682,0;-2.6575,-3.3745,0;-3.5979,-3.0343,0;1.1999,-3.5604,0;1.9665,-2.9183,0;3.1597,-.9951,0;4.1447,-.8224,0;2.7667,5.5987,0;3.705,5.253,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;.5,3.7604,0;-.5,3.7604,0;
Duplicates	DB13106_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p0.sdf