CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00279_p7 (237)

Formula C₁₅H₁₂I₃NO₄

MW 650.98

InChIKey AUYYCJSJGJYCDS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 2.5

logP 3.2359

PSA 94.4

MR 113.449

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.07836

PM7_Total_Energy_ev -4040.11334

PM7_Electronic_Energy_ev -27731.71459

PM7_Dipole_Debye 10.38106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 375.58

PM7_COSMO_Volue_cubic_ang 444.69

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.5032644576736884

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)I)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+]

InChI 1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/f/h19H

InChI_3D 1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OIIIHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s18;s16;/rC:;-.8675,.4975,0;1.5061,-2.8785,0;3.2412,-2.8861,0;.8675,1.5027,0;2.3685,-3.3848,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;1.5076,-1.8785,0;3.2516,-1.881,0;0,2.0104,0;3.3567,-5.3906,0;2.3626,-4.3848,0;2.3568,-5.3848,0;2.3509,-6.3848,0;3.8618,-4.5276,0;-1.735,2.0001,0;3.8517,-6.2596,0;2.3818,-.3797,0;.643,-1.3759,0;4.1198,-1.3848,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.072,-3.1266,0;3.6724,-3.1392,0;1.3012,1.7514,0;1.8626,-4.3819,0;2.8626,-4.3877,0;1.8568,-5.3819,0;1.8509,-6.3818,0;2.8509,-6.3877,0;-2.1673,1.7489,0;2.348,-6.8848,0;

Duplicates DB00279_p7;DB01583_m2_p7;DB12425_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.sdf

Formula	C₁₅H₁₂I₃NO₄
MW	650.98
InChIKey	AUYYCJSJGJYCDS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	2.5
logP	3.2359
PSA	94.4
MR	113.449
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.07836
PM7_Total_Energy_ev	-4040.11334
PM7_Electronic_Energy_ev	-27731.71459
PM7_Dipole_Debye	10.38106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	375.58
PM7_COSMO_Volue_cubic_ang	444.69
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.5032644576736884
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)I)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+]
InChI	1/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/f/h19H
InChI_3D	1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,23,21,22,16,18,17,19,20/E:(3,4)(10,11)(17,18)(21,22)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OIIIHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;s8;s13;s7s9;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s18;s16;/rC:;-.8675,.4975,0;1.5061,-2.8785,0;3.2412,-2.8861,0;.8675,1.5027,0;2.3685,-3.3848,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;1.5076,-1.8785,0;3.2516,-1.881,0;0,2.0104,0;3.3567,-5.3906,0;2.3626,-4.3848,0;2.3568,-5.3848,0;2.3509,-6.3848,0;3.8618,-4.5276,0;-1.735,2.0001,0;3.8517,-6.2596,0;2.3818,-.3797,0;.643,-1.3759,0;4.1198,-1.3848,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.072,-3.1266,0;3.6724,-3.1392,0;1.3012,1.7514,0;1.8626,-4.3819,0;2.8626,-4.3877,0;1.8568,-5.3819,0;1.8509,-6.3818,0;2.8509,-6.3877,0;-2.1673,1.7489,0;2.348,-6.8848,0;
Duplicates	DB00279_p7;DB01583_m2_p7;DB12425_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00279_p7.sdf