CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09388 (8988)

Formula C₂₀H₄Cl₄I₄O₅

MW 973.68

InChIKey VDNLFJGJEQUWRB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.31

logP 9.0006

PSA 87.74

MR 164.432

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.32952

PM7_Total_Energy_ev -5945.34529

PM7_Electronic_Energy_ev -49145.66721

PM7_Dipole_Debye 7.4298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -2.318

PM7_COSMO_Area_square_ang 479.61

PM7_COSMO_Volue_cubic_ang 613.46

PM7_Electron_Affinity_ev 2.318

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 6.216

PM7_Global_Hardness_ev 3.108

PM7_Global_Softness_ev 0.32175032175032175

PM7_Chemical_Potential_ev -5.426

PM7_Electronigativity_ev 5.426

PM7_Back_Donation_Energy_ev -0.777

PM7_Electrophilicity_ev 4.736402187902188

OPENEYE_Name 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoic acid

SMILES c1c2c(c(c(c1I)O)I)oc-3c(c(=O)c(cc3c2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)I)I

Canonical_SMILES Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)O)I

InChI 1/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/f/h31H

InChI_3D 1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)

AuxInfo 1/1/N:1,13,2,15,11,17,14,3,4,7,8,9,10,12,18,6,19,5,16,20,26,27,28,29,30,32,31,33,24,21,22,25,23/E:(31,32)/F:1,13,2,15,11,17,14,3,4,7,8,9,10,12,18,6,19,5,16,20,26,27,28,29,30,32,31,33,24,21,25,22,23/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOClClClClIIIIHHHH/rB:d1;;d3;s2;;s3;s4;d7;d8s9;s1d6;d5s6;;s2s3;s13d14;s15;d13;d16;s17s18;s4;d19;d20;s5s16;s6;s20;s7;s8;s9;s10;s11;s12;s17;s18;s1;s13;s24;s25;/rC:.8679,.5079,0;1.7358,0,0;2.5965,2.2567,0;1.7277,2.7519,0;1.7371,-1.0057,0;0,-1.0057,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.5912,4.2671,0;;.8679,-1.5033,0;4.3415,.5094,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.8637,2.2483,0;6.0813,-1.5062,0;.8679,1.2483,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0043,2.7447,0;4.3293,2.2576,0;.8562,4.2522,0;4.3262,4.2615,0;2.5885,5.2671,0;-.8675,.4975,0;.8676,-2.5033,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.0079,0;4.3406,1.0094,0;-.8645,-2.007,0;-.4363,2.493,0;

Duplicates DB09388;DB11182

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.sdf

Formula	C₂₀H₄Cl₄I₄O₅
MW	973.68
InChIKey	VDNLFJGJEQUWRB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.31
logP	9.0006
PSA	87.74
MR	164.432
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.32952
PM7_Total_Energy_ev	-5945.34529
PM7_Electronic_Energy_ev	-49145.66721
PM7_Dipole_Debye	7.4298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-2.318
PM7_COSMO_Area_square_ang	479.61
PM7_COSMO_Volue_cubic_ang	613.46
PM7_Electron_Affinity_ev	2.318
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	6.216
PM7_Global_Hardness_ev	3.108
PM7_Global_Softness_ev	0.32175032175032175
PM7_Chemical_Potential_ev	-5.426
PM7_Electronigativity_ev	5.426
PM7_Back_Donation_Energy_ev	-0.777
PM7_Electrophilicity_ev	4.736402187902188
OPENEYE_Name	2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoic acid
SMILES	c1c2c(c(c(c1I)O)I)oc-3c(c(=O)c(cc3c2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)I)I
Canonical_SMILES	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(I)c(=O)c(c2oc2c1cc(I)c(c2I)O)I
InChI	1/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)/f/h31H
InChI_3D	1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)
AuxInfo	1/1/N:1,13,2,15,11,17,14,3,4,7,8,9,10,12,18,6,19,5,16,20,26,27,28,29,30,32,31,33,24,21,22,25,23/E:(31,32)/F:1,13,2,15,11,17,14,3,4,7,8,9,10,12,18,6,19,5,16,20,26,27,28,29,30,32,31,33,24,21,25,22,23/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOClClClClIIIIHHHH/rB:d1;;d3;s2;;s3;s4;d7;d8s9;s1d6;d5s6;;s2s3;s13d14;s15;d13;d16;s17s18;s4;d19;d20;s5s16;s6;s20;s7;s8;s9;s10;s11;s12;s17;s18;s1;s13;s24;s25;/rC:.8679,.5079,0;1.7358,0,0;2.5965,2.2567,0;1.7277,2.7519,0;1.7371,-1.0057,0;0,-1.0057,0;3.4627,2.7565,0;1.725,3.7571,0;3.46,3.7617,0;2.5912,4.2671,0;;.8679,-1.5033,0;4.3415,.5094,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.8637,2.2483,0;6.0813,-1.5062,0;.8679,1.2483,0;2.6038,-1.5046,0;-.8653,-1.507,0;-.0043,2.7447,0;4.3293,2.2576,0;.8562,4.2522,0;4.3262,4.2615,0;2.5885,5.2671,0;-.8675,.4975,0;.8676,-2.5033,0;6.0818,.5022,0;4.3412,-2.5068,0;.8679,1.0079,0;4.3406,1.0094,0;-.8645,-2.007,0;-.4363,2.493,0;
Duplicates	DB09388;DB11182
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09388.sdf