CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13106_p7 (10872)

Formula C₂₆H₄₆NO₈

MW 500.65

InChIKey MKGDNVHZSCXBKR-UOBKVWLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 4.1018

PSA 109.64

MR 137.896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.49017

PM7_Total_Energy_ev -6359.40056

PM7_Electronic_Energy_ev -65556.88683

PM7_Dipole_Debye 6.49183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.253

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 535.62

PM7_COSMO_Volue_cubic_ang 658.6

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 13.253

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -8.559

PM7_Electronigativity_ev 8.559

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 7.803204196847039

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

SMILES C(=O)(CCC)OC1C[NH+](C(C(C1OC(=O)CCC)OC(=O)CCC)COC(=O)CCC)CCCC

Canonical_SMILES CCCC[N@@H+]1C[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/p+1/fC26H46NO8/h27H/q+1

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/p+1/t19-,20+,25-,26-/m1/s1

AuxInfo 1/1/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/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;2.8037,4.2529,0;-.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;3.8408,7.0679,0;-3.0604,5.6431,0;-2.7875,-2.264,0;.9412,-2.4727,0;3.4795,.0762,0;3.1494,5.1912,0;1.4725,3.1448,0;-3.1277,-3.2044,0;1.5832,-3.2394,0;3.6522,-.9087,0;3.4951,6.1296,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.0916,-.5589,0;-.6859,-1.8787,0;2.1516,-1.0358,0;3.4435,3.4843,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.8182,4.0831,0;-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;3.3717,7.2408,0;4.31,6.8951,0;4.0137,7.5371,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-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;2.6802,5.3641,0;3.6186,5.0184,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;3.9643,5.9567,0;3.026,6.3024,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB13106_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.sdf

Formula	C₂₆H₄₆NO₈
MW	500.65
InChIKey	MKGDNVHZSCXBKR-UOBKVWLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	4.1018
PSA	109.64
MR	137.896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.49017
PM7_Total_Energy_ev	-6359.40056
PM7_Electronic_Energy_ev	-65556.88683
PM7_Dipole_Debye	6.49183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.253
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	535.62
PM7_COSMO_Volue_cubic_ang	658.6
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	13.253
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-8.559
PM7_Electronigativity_ev	8.559
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	7.803204196847039
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{R},5~{S})-3,4,5-tri(butanoyloxy)-1-butyl-piperidin-1-ium-2-yl]methyl butanoate
SMILES	C(=O)(CCC)OC1C[NH+](C(C(C1OC(=O)CCC)OC(=O)CCC)COC(=O)CCC)CCCC
Canonical_SMILES	CCCC[N@@H+]1C[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/p+1/fC26H46NO8/h27H/q+1
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/p+1/t19-,20+,25-,26-/m1/s1
AuxInfo	1/1/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/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-2.4473,-1.3237,0;.2991,-1.706,0;2.4945,-.0965,0;2.8037,4.2529,0;-.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;3.8408,7.0679,0;-3.0604,5.6431,0;-2.7875,-2.264,0;.9412,-2.4727,0;3.4795,.0762,0;3.1494,5.1912,0;1.4725,3.1448,0;-3.1277,-3.2044,0;1.5832,-3.2394,0;3.6522,-.9087,0;3.4951,6.1296,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-3.0916,-.5589,0;-.6859,-1.8787,0;2.1516,-1.0358,0;3.4435,3.4843,0;-1.4629,-1.1481,0;.642,-.7667,0;1.8525,.6702,0;1.8182,4.0831,0;-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;3.3717,7.2408,0;4.31,6.8951,0;4.0137,7.5371,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-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;2.6802,5.3641,0;3.6186,5.0184,0;1.0033,3.3177,0;1.9417,2.9719,0;-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;3.9643,5.9567,0;3.026,6.3024,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB13106_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13106_p7.sdf