CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13277 (11011)

Formula C₁₇H₁₂I₂O₃

MW 518.09

InChIKey CZCHIEJNWPNBDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 5.141

PSA 50.44

MR 103.319

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.52952

PM7_Total_Energy_ev -3581.27971

PM7_Electronic_Energy_ev -25062.69335

PM7_Dipole_Debye 3.88216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 339.88

PM7_COSMO_Volue_cubic_ang 396.25

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 2.973301776843714

OPENEYE_Name (2-ethylbenzofuran-3-yl)-(4-hydroxy-3,5-diiodo-phenyl)methanone

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

Canonical_SMILES CCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2

InChI 1/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

InChI_3D 1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,8,7,12,13,14,10,9,15,11,21,22,18,20,19/E:(7,8)(11,12)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOIIHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;s14s16;d15;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s20;/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;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.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;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;

Duplicates DB13277

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.sdf

Formula	C₁₇H₁₂I₂O₃
MW	518.09
InChIKey	CZCHIEJNWPNBDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	5.141
PSA	50.44
MR	103.319
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.52952
PM7_Total_Energy_ev	-3581.27971
PM7_Electronic_Energy_ev	-25062.69335
PM7_Dipole_Debye	3.88216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	339.88
PM7_COSMO_Volue_cubic_ang	396.25
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	2.973301776843714
OPENEYE_Name	(2-ethylbenzofuran-3-yl)-(4-hydroxy-3,5-diiodo-phenyl)methanone
SMILES	c1ccc2c(c1)c(c(o2)CC)C(=O)c3cc(c(c(c3)I)O)I
Canonical_SMILES	CCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2
InChI	1/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChI_3D	1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,8,7,12,13,14,10,9,15,11,21,22,18,20,19/E:(7,8)(11,12)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOIIHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;s14s16;d15;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s20;/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;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.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;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;
Duplicates	DB13277
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13277.sdf