CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14214 (11872)

Formula C₂₀H₄Cl₄I₄O₅

MW 973.68

InChIKey IICCLYANAQEHCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.32

logP 8.6978

PSA 75.99

MR 159.651

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.96836

PM7_Total_Energy_ev -5945.73623

PM7_Electronic_Energy_ev -49698.16103

PM7_Dipole_Debye 1.43836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -2.024

PM7_COSMO_Area_square_ang 472.31

PM7_COSMO_Volue_cubic_ang 602.57

PM7_Electron_Affinity_ev 2.024

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 6.754

PM7_Global_Hardness_ev 3.377

PM7_Global_Softness_ev 0.29612081729345574

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -0.84425

PM7_Electrophilicity_ev 4.319040716612378

OPENEYE_Name 4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-spiro[isobenzofuran-3,9'-xanthene]-1-one

SMILES c1c2c(c(c(c1I)O)I)Oc3c(cc(c(c3I)O)I)C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4

Canonical_SMILES Oc1c(I)cc2c(c1I)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1I)O)I

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

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

AuxInfo 1/0/N:1,2,4,5,15,16,3,6,11,12,13,14,17,18,9,10,7,8,19,20,26,27,28,29,30,31,32,33,24,25,21,22,23/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(25,26)(27,28)(29,30)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOClClClClIIIIHHHH/rB:;;d1;d2;d3;s4;s5;;;s3;s6;d11;d12s13;s1d9;s2d10;d7s9;d8s10;s3;s4s5s6;d19;s7s8;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s24;s25;/rC:;-3,1.7321,0;-1.8364,-.7167,0;-.5,.866,0;-2,1.7321,0;-1.0933,-.0475,0;0,1.7321,0;-1.5,2.5981,0;1.5,.866,0;-3,3.4641,0;-1.6285,-1.6948,0;-.1422,-.3565,0;-.6774,-2.0038,0;.0657,-1.3347,0;1,0,0;-3.5,2.5981,0;1,1.7321,0;-2,3.4641,0;-2.7024,-.2166,0;-1.5,.866,0;-3.616,-.6234,0;-.5,2.5981,0;-2.4945,.7615,0;2.5,.866,0;-3.5,4.3301,0;-2.3716,-2.3639,0;.6009,.3126,0;-.4695,-2.982,0;1.0168,-1.6437,0;1.5,-.866,0;-4.5,2.5981,0;1.5,2.5981,0;-1.5,4.3301,0;-.25,-.433,0;-3.25,1.299,0;2.75,1.299,0;-4,4.3301,0;

Duplicates DB14214

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.sdf

Formula	C₂₀H₄Cl₄I₄O₅
MW	973.68
InChIKey	IICCLYANAQEHCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.32
logP	8.6978
PSA	75.99
MR	159.651
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.96836
PM7_Total_Energy_ev	-5945.73623
PM7_Electronic_Energy_ev	-49698.16103
PM7_Dipole_Debye	1.43836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-2.024
PM7_COSMO_Area_square_ang	472.31
PM7_COSMO_Volue_cubic_ang	602.57
PM7_Electron_Affinity_ev	2.024
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	6.754
PM7_Global_Hardness_ev	3.377
PM7_Global_Softness_ev	0.29612081729345574
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-0.84425
PM7_Electrophilicity_ev	4.319040716612378
OPENEYE_Name	4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodo-spiro[isobenzofuran-3,9'-xanthene]-1-one
SMILES	c1c2c(c(c(c1I)O)I)Oc3c(cc(c(c3I)O)I)C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4
Canonical_SMILES	Oc1c(I)cc2c(c1I)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1I)O)I
InChI	1/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
InChI_3D	1S/C20H4Cl4I4O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(25)15(29)13(27)17(3)32-18-4(20)2-6(26)16(30)14(18)28/h1-2,29-30H
AuxInfo	1/0/N:1,2,4,5,15,16,3,6,11,12,13,14,17,18,9,10,7,8,19,20,26,27,28,29,30,31,32,33,24,25,21,22,23/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(25,26)(27,28)(29,30)/rA:37nCCCCCCCCCCCCCCCCCCCCOOOOOClClClClIIIIHHHH/rB:;;d1;d2;d3;s4;s5;;;s3;s6;d11;d12s13;s1d9;s2d10;d7s9;d8s10;s3;s4s5s6;d19;s7s8;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s24;s25;/rC:;-3,1.7321,0;-1.8364,-.7167,0;-.5,.866,0;-2,1.7321,0;-1.0933,-.0475,0;0,1.7321,0;-1.5,2.5981,0;1.5,.866,0;-3,3.4641,0;-1.6285,-1.6948,0;-.1422,-.3565,0;-.6774,-2.0038,0;.0657,-1.3347,0;1,0,0;-3.5,2.5981,0;1,1.7321,0;-2,3.4641,0;-2.7024,-.2166,0;-1.5,.866,0;-3.616,-.6234,0;-.5,2.5981,0;-2.4945,.7615,0;2.5,.866,0;-3.5,4.3301,0;-2.3716,-2.3639,0;.6009,.3126,0;-.4695,-2.982,0;1.0168,-1.6437,0;1.5,-.866,0;-4.5,2.5981,0;1.5,2.5981,0;-1.5,4.3301,0;-.25,-.433,0;-3.25,1.299,0;2.75,1.299,0;-4,4.3301,0;
Duplicates	DB14214
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14214.sdf