CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11968_p7 (9691)

Formula C₂₆H₃₁N₂O₆

MW 467.54

InChIKey OCKGFTQIICXDQW-TXUZUPSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.1188

PSA 100.74

MR 132.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.41448

PM7_Total_Energy_ev -5748.85027

PM7_Electronic_Energy_ev -49684.45932

PM7_Dipole_Debye 11.38863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 471.42

PM7_COSMO_Volue_cubic_ang 555.51

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -7.9485

PM7_Electronigativity_ev 7.9485

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 8.22103477553676

OPENEYE_Name 5-[(1~{R})-1-hydroxy-2-[4-[(2~{R})-2-hydroxy-2-(4-methyl-1-oxo-3~{H}-isobenzofuran-5-yl)ethyl]piperazin-1-ium-1-yl]ethyl]-4-methyl-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c2c1C(=O)OC2)C)C(CN3CC[NH+](CC3)CC(c4ccc5c(c4C)COC5=O)O)O

Canonical_SMILES O=C1OCc2c1ccc(c2C)[C@H](CN1CC[N@H+](CC1)C[C@@H](c1ccc2c(c1C)COC2=O)O)O

InChI 1/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/p+1/fC26H31N2O6/h27H/q+1

InChI_3D 1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/p+1/t23-,24-/m0/s1

AuxInfo 1/1/N:21,22,3,4,1,2,17,18,19,20,23,24,15,16,11,12,9,10,5,6,7,8,25,26,13,14,27,28,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/F:22,21,4,3,2,1,19,20,17,18,24,23,16,15,12,11,10,9,6,5,8,7,26,25,14,13,28,27,34,33,30,29,32,31/E:(7,8)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5;s6;s7;s8;;;s17;s18;s11;s12;;;s9s23;s10s24;s17s18s23;s19s20s24;d13;d14;s13s15;s14s16;s25;s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s33;s34;s28;/rC:-.0052,-4.9986,0;-3.183,4.9664,0;-.0051,-3.998,0;-2.5382,4.2012,0;.8574,-5.5045,0;-2.8492,5.9091,0;1.731,-5.0035,0;-1.8583,6.0888,0;.8674,-3.4976,0;-1.5486,4.3806,0;1.7398,-3.9979,0;-1.2037,5.3253,0;1.0638,-6.4903,0;-3.3264,6.796,0;2.4773,-5.6797,0;-1.7232,7.0867,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6073,-3.5004,0;-.2197,5.5037,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.3925,-7.2314,0;-4.3174,6.9303,0;2.0651,-6.5985,0;-2.6303,7.5239,0;-.1326,-2.4976,0;-1.6691,2.9716,0;-.4391,-5.2471,0;-3.6749,4.8769,0;-.4377,-3.7473,0;-2.7076,3.7307,0;2.7724,-5.2761,0;2.9096,-5.9309,0;-1.2374,6.9681,0;-1.5544,7.5573,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3585,-3.0667,0;2.856,-3.9342,0;3.041,-3.2517,0;-.1305,5.0117,0;-.3089,5.9957,0;.2722,5.5929,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;-.5219,3.9379,0;-.3826,-2.0646,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates DB11968_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.sdf

Formula	C₂₆H₃₁N₂O₆
MW	467.54
InChIKey	OCKGFTQIICXDQW-TXUZUPSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.1188
PSA	100.74
MR	132.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.41448
PM7_Total_Energy_ev	-5748.85027
PM7_Electronic_Energy_ev	-49684.45932
PM7_Dipole_Debye	11.38863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	471.42
PM7_COSMO_Volue_cubic_ang	555.51
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-7.9485
PM7_Electronigativity_ev	7.9485
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	8.22103477553676
OPENEYE_Name	5-[(1~{R})-1-hydroxy-2-[4-[(2~{R})-2-hydroxy-2-(4-methyl-1-oxo-3~{H}-isobenzofuran-5-yl)ethyl]piperazin-1-ium-1-yl]ethyl]-4-methyl-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(=O)OC2)C)C(CN3CC[NH+](CC3)CC(c4ccc5c(c4C)COC5=O)O)O
Canonical_SMILES	O=C1OCc2c1ccc(c2C)[C@H](CN1CC[N@H+](CC1)C[C@@H](c1ccc2c(c1C)COC2=O)O)O
InChI	1/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/p+1/fC26H31N2O6/h27H/q+1
InChI_3D	1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/p+1/t23-,24-/m0/s1
AuxInfo	1/1/N:21,22,3,4,1,2,17,18,19,20,23,24,15,16,11,12,9,10,5,6,7,8,25,26,13,14,27,28,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/F:22,21,4,3,2,1,19,20,17,18,24,23,16,15,12,11,10,9,6,5,8,7,26,25,14,13,28,27,34,33,30,29,32,31/E:(7,8)(9,10)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5;s6;s7;s8;;;s17;s18;s11;s12;;;s9s23;s10s24;s17s18s23;s19s20s24;d13;d14;s13s15;s14s16;s25;s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s33;s34;s28;/rC:-.0052,-4.9986,0;-3.183,4.9664,0;-.0051,-3.998,0;-2.5382,4.2012,0;.8574,-5.5045,0;-2.8492,5.9091,0;1.731,-5.0035,0;-1.8583,6.0888,0;.8674,-3.4976,0;-1.5486,4.3806,0;1.7398,-3.9979,0;-1.2037,5.3253,0;1.0638,-6.4903,0;-3.3264,6.796,0;2.4773,-5.6797,0;-1.7232,7.0867,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6073,-3.5004,0;-.2197,5.5037,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.3925,-7.2314,0;-4.3174,6.9303,0;2.0651,-6.5985,0;-2.6303,7.5239,0;-.1326,-2.4976,0;-1.6691,2.9716,0;-.4391,-5.2471,0;-3.6749,4.8769,0;-.4377,-3.7473,0;-2.7076,3.7307,0;2.7724,-5.2761,0;2.9096,-5.9309,0;-1.2374,6.9681,0;-1.5544,7.5573,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3585,-3.0667,0;2.856,-3.9342,0;3.041,-3.2517,0;-.1305,5.0117,0;-.3089,5.9957,0;.2722,5.5929,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;-.5219,3.9379,0;-.3826,-2.0646,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	DB11968_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p7.sdf