CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18184 (6878)

Formula C₁₅H₉I₃O₅

MW 649.95

InChIKey UZLGNJCPGBOQIB-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 4.53

logP 4.1945

PSA 83.83

MR 109.684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.1989

PM7_Total_Energy_ev -4109.1104

PM7_Electronic_Energy_ev -26933.3447

PM7_Dipole_Debye 2.59885

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 371.73

PM7_COSMO_Volue_cubic_ang 430.13

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.0645554259432077

OPENEYE_Name 3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-2-oxo-propanoic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)C(=O)O)I)I)O

Canonical_SMILES OC(=O)C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O

InChI 1/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/f/h21H

InChI_3D 1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,15,5,6,7,12,10,11,8,13,9,14,23,21,22,18,16,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:1,2,3,4,15,5,6,7,12,10,11,8,13,9,14,23,21,22,18,16,19,17,20/E:(3,4)(10,11)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOIIIHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s13;s6s13;d13;d14;s8;s14;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s18;s19;/rC:;-.8675,.4975,0;4.1138,1.623,0;4.9835,.1216,0;.8675,1.5027,0;4.982,1.1268,0;.8675,.4975,0;-.8675,1.5027,0;3.2485,.119,0;3.247,1.1242,0;4.1168,-.3874,0;0,2.0104,0;6.7111,2.132,0;7.5786,1.6345,0;5.8466,1.6294,0;6.7082,3.132,0;7.5816,.6345,0;-1.735,2.0001,0;8.4431,2.1371,0;2.3818,-.3797,0;2.381,1.6242,0;4.1183,-1.3874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.113,2.123,0;5.4176,-.1264,0;1.3012,1.7514,0;5.5953,2.0617,0;6.0978,1.1971,0;-2.1673,1.7489,0;8.8769,1.8883,0;

Duplicates ChEBI18184

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.sdf

Formula	C₁₅H₉I₃O₅
MW	649.95
InChIKey	UZLGNJCPGBOQIB-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	4.53
logP	4.1945
PSA	83.83
MR	109.684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.1989
PM7_Total_Energy_ev	-4109.1104
PM7_Electronic_Energy_ev	-26933.3447
PM7_Dipole_Debye	2.59885
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	371.73
PM7_COSMO_Volue_cubic_ang	430.13
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.0645554259432077
OPENEYE_Name	3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]-2-oxo-propanoic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)C(=O)O)I)I)O
Canonical_SMILES	OC(=O)C(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
InChI	1/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/f/h21H
InChI_3D	1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,15,5,6,7,12,10,11,8,13,9,14,23,21,22,18,16,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:1,2,3,4,15,5,6,7,12,10,11,8,13,9,14,23,21,22,18,16,19,17,20/E:(3,4)(10,11)(17,18)/rA:32nCCCCCCCCCCCCCCCOOOOOIIIHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s13;s6s13;d13;d14;s8;s14;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s15;s18;s19;/rC:;-.8675,.4975,0;4.1138,1.623,0;4.9835,.1216,0;.8675,1.5027,0;4.982,1.1268,0;.8675,.4975,0;-.8675,1.5027,0;3.2485,.119,0;3.247,1.1242,0;4.1168,-.3874,0;0,2.0104,0;6.7111,2.132,0;7.5786,1.6345,0;5.8466,1.6294,0;6.7082,3.132,0;7.5816,.6345,0;-1.735,2.0001,0;8.4431,2.1371,0;2.3818,-.3797,0;2.381,1.6242,0;4.1183,-1.3874,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;4.113,2.123,0;5.4176,-.1264,0;1.3012,1.7514,0;5.5953,2.0617,0;6.0978,1.1971,0;-2.1673,1.7489,0;8.8769,1.8883,0;
Duplicates	ChEBI18184
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18184.sdf