CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12629 (10403)

Formula C₁₅H₁₂I₂O₄

MW 510.07

InChIKey WONYMNWUJVKVII-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

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 3.95

logP 4.4109

PSA 66.76

MR 96.7668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.5013

PM7_Total_Energy_ev -3631.93848

PM7_Electronic_Energy_ev -23381.17702

PM7_Dipole_Debye 3.41028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 338.98

PM7_COSMO_Volue_cubic_ang 384.9

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.9639414033341627

OPENEYE_Name 3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid

SMILES c1cc(ccc1O)Oc2c(cc(cc2I)CCC(=O)O)I

Canonical_SMILES OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O

InChI 1/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)

AuxInfo 1/1/N:14,1,2,3,4,15,5,6,7,8,9,11,12,13,10,20,21,17,16,18,19/E:(2,3)(4,5)(7,8)(12,13)(16,17)(19,20)/F:14,1,2,3,4,15,5,6,7,8,9,11,12,13,10,20,21,17,18,16,19/E:(2,3)(4,5)(7,8)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOIIHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s5d10;d6s10;;s7;s13s14;d13;s8;s13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;-2.607,5.2552,0;;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;-5.2117,6.7438,0;-3.4752,5.7514,0;-4.3434,6.2476,0;-5.2161,7.7438,0;0,-1,0;-6.0755,6.24,0;0,3.7604,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-3.7233,5.3173,0;-3.2271,6.1855,0;-4.0953,6.6817,0;-4.5915,5.8135,0;.433,-1.25,0;-6.5096,6.4881,0;

Duplicates DB12629

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.sdf

Formula	C₁₅H₁₂I₂O₄
MW	510.07
InChIKey	WONYMNWUJVKVII-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
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	3.95
logP	4.4109
PSA	66.76
MR	96.7668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.5013
PM7_Total_Energy_ev	-3631.93848
PM7_Electronic_Energy_ev	-23381.17702
PM7_Dipole_Debye	3.41028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	338.98
PM7_COSMO_Volue_cubic_ang	384.9
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.9639414033341627
OPENEYE_Name	3-[4-(4-hydroxyphenoxy)-3,5-diiodo-phenyl]propanoic acid
SMILES	c1cc(ccc1O)Oc2c(cc(cc2I)CCC(=O)O)I
Canonical_SMILES	OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
InChI	1/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)
AuxInfo	1/1/N:14,1,2,3,4,15,5,6,7,8,9,11,12,13,10,20,21,17,16,18,19/E:(2,3)(4,5)(7,8)(12,13)(16,17)(19,20)/F:14,1,2,3,4,15,5,6,7,8,9,11,12,13,10,20,21,17,18,16,19/E:(2,3)(4,5)(7,8)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOIIHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;;s5d10;d6s10;;s7;s13s14;d13;s8;s13;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6011,4.2552,0;-1.738,5.7604,0;-2.607,5.2552,0;;0,2.0104,0;-.866,4.2604,0;-1.7351,3.7552,0;-.8631,5.2655,0;-5.2117,6.7438,0;-3.4752,5.7514,0;-4.3434,6.2476,0;-5.2161,7.7438,0;0,-1,0;-6.0755,6.24,0;0,3.7604,0;-1.7336,2.7552,0;.0015,5.7681,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,4.0039,0;-1.7409,6.2604,0;-3.7233,5.3173,0;-3.2271,6.1855,0;-4.0953,6.6817,0;-4.5915,5.8135,0;.433,-1.25,0;-6.5096,6.4881,0;
Duplicates	DB12629
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12629.sdf