CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05519_p0 (5482)

Formula C₂₇H₃₁I₂NO₅

MW 703.35

InChIKey ZXOSVKYCXLTVGS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.67

logP 6.4778

PSA 68.98

MR 155.232

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.83234

PM7_Total_Energy_ev -5843.14346

PM7_Electronic_Energy_ev -56234.26016

PM7_Dipole_Debye 5.06012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 504.71

PM7_COSMO_Volue_cubic_ang 658.64

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.8205

PM7_Electronigativity_ev 4.8205

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.0331836901187836

OPENEYE_Name [(1~{S})-1-methylpropyl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-benzoyl]benzofuran-2-yl]acetate

SMILES c1ccc2c(c1)c(c(o2)CC(=O)OC(C)CC)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

Canonical_SMILES CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CC(=O)O[C@H](CC)C)oc2c1cccc2)CC

InChI 1/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3

InChI_3D 1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:17,18,19,20,22,23,24,1,2,3,4,25,26,5,6,21,27,8,7,12,13,10,14,16,9,15,11,34,35,28,30,29,32,33,31/E:(2,3)(6,7)(14,15)(20,21)(28,29)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;;;s14s16;s17;s18;s19;;s25;s20s22;s23s24s25;d15;d16;s10s14;s11s26;s16s27;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;6.786,-2.3635,0;3.42,-8.2321,0;.1207,-9.2879,0;6.7858,.6365,0;4.2858,.5024,0;6.7859,-1.3635,0;2.4428,-8.0198,0;.7931,-8.5477,0;1.1608,-6.8551,0;.856,-5.9027,0;6.7858,-.3635,0;1.4655,-7.8076,0;4.2126,-2.1848,0;5.7857,1.3685,0;2.6938,1.3169,0;.5512,-4.9503,0;5.7858,-.3636,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;6.286,-2.3636,0;7.286,-2.3635,0;6.786,-2.8635,0;3.5261,-7.7435,0;3.3138,-8.7207,0;3.9086,-8.3382,0;.4908,-9.6241,0;-.2494,-8.9517,0;-.2155,-9.6579,0;7.2858,.6365,0;6.2858,.6364,0;6.7858,1.1365,0;4.2858,.0024,0;4.2858,1.0024,0;7.2859,-1.3635,0;6.2859,-1.3636,0;2.3366,-8.5084,0;2.5489,-7.5312,0;.423,-8.2115,0;1.1632,-8.8839,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;7.2858,-.3635,0;

Duplicates DB05519_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.sdf

Formula	C₂₇H₃₁I₂NO₅
MW	703.35
InChIKey	ZXOSVKYCXLTVGS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.67
logP	6.4778
PSA	68.98
MR	155.232
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.83234
PM7_Total_Energy_ev	-5843.14346
PM7_Electronic_Energy_ev	-56234.26016
PM7_Dipole_Debye	5.06012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	504.71
PM7_COSMO_Volue_cubic_ang	658.64
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.8205
PM7_Electronigativity_ev	4.8205
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.0331836901187836
OPENEYE_Name	[(1~{S})-1-methylpropyl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-benzoyl]benzofuran-2-yl]acetate
SMILES	c1ccc2c(c1)c(c(o2)CC(=O)OC(C)CC)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
Canonical_SMILES	CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CC(=O)O[C@H](CC)C)oc2c1cccc2)CC
InChI	1/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3
InChI_3D	1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:17,18,19,20,22,23,24,1,2,3,4,25,26,5,6,21,27,8,7,12,13,10,14,16,9,15,11,34,35,28,30,29,32,33,31/E:(2,3)(6,7)(14,15)(20,21)(28,29)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;;;s14s16;s17;s18;s19;;s25;s20s22;s23s24s25;d15;d16;s10s14;s11s26;s16s27;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;6.786,-2.3635,0;3.42,-8.2321,0;.1207,-9.2879,0;6.7858,.6365,0;4.2858,.5024,0;6.7859,-1.3635,0;2.4428,-8.0198,0;.7931,-8.5477,0;1.1608,-6.8551,0;.856,-5.9027,0;6.7858,-.3635,0;1.4655,-7.8076,0;4.2126,-2.1848,0;5.7857,1.3685,0;2.6938,1.3169,0;.5512,-4.9503,0;5.7858,-.3636,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;6.286,-2.3636,0;7.286,-2.3635,0;6.786,-2.8635,0;3.5261,-7.7435,0;3.3138,-8.7207,0;3.9086,-8.3382,0;.4908,-9.6241,0;-.2494,-8.9517,0;-.2155,-9.6579,0;7.2858,.6365,0;6.2858,.6364,0;6.7858,1.1365,0;4.2858,.0024,0;4.2858,1.0024,0;7.2859,-1.3635,0;6.2859,-1.3636,0;2.3366,-8.5084,0;2.5489,-7.5312,0;.423,-8.2115,0;1.1632,-8.8839,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;7.2858,-.3635,0;
Duplicates	DB05519_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05519_p0.sdf