CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03604 (3886)

Formula C₁₄H₉I₃O₄

MW 621.94

InChIKey UOWZUVNAGUAEQC-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 4.6254

PSA 66.76

MR 104.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.73667

PM7_Total_Energy_ev -3691.54734

PM7_Electronic_Energy_ev -23696.16518

PM7_Dipole_Debye 3.29202

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 348.26

PM7_COSMO_Volue_cubic_ang 403.2

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 2.912825839368005

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

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

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

InChI 1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,12,10,11,8,13,9,21,19,20,16,15,17,18/E:(3,4)(10,11)(16,17)(19,20)/F:1,2,3,4,14,5,6,7,12,10,11,8,13,9,21,19,20,16,17,15,18/E:(3,4)(10,11)(16,17)/rA:30nCCCCCCCCCCCCCCOOOOIIIHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6s13;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s16;s17;/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;5.8466,1.6294,0;7.5786,1.6345,0;-1.735,2.0001,0;6.7082,3.132,0;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;7.1404,3.3832,0;

Duplicates DB03604

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.sdf

Formula	C₁₄H₉I₃O₄
MW	621.94
InChIKey	UOWZUVNAGUAEQC-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	4.6254
PSA	66.76
MR	104.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.73667
PM7_Total_Energy_ev	-3691.54734
PM7_Electronic_Energy_ev	-23696.16518
PM7_Dipole_Debye	3.29202
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	348.26
PM7_COSMO_Volue_cubic_ang	403.2
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	2.912825839368005
OPENEYE_Name	2-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]acetic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
Canonical_SMILES	OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
InChI	1/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,12,10,11,8,13,9,21,19,20,16,15,17,18/E:(3,4)(10,11)(16,17)(19,20)/F:1,2,3,4,14,5,6,7,12,10,11,8,13,9,21,19,20,16,17,15,18/E:(3,4)(10,11)(16,17)/rA:30nCCCCCCCCCCCCCCOOOOIIIHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6s13;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s16;s17;/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;5.8466,1.6294,0;7.5786,1.6345,0;-1.735,2.0001,0;6.7082,3.132,0;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;7.1404,3.3832,0;
Duplicates	DB03604
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03604.sdf