CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11684_p7 (4816)

Formula C₁₅H₁₁I₃NO₄

MW 649.97

InChIKey HZCBWYNLGPIQRK-SULFJTOGNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.04

logP 3.2359

PSA 94.4

MR 113.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.29753

PM7_Total_Energy_ev -4029.17513

PM7_Electronic_Energy_ev -27363.1805

PM7_Dipole_Debye 6.10064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.856

PM7_LUMO_Energy_ev 1.266

PM7_COSMO_Area_square_ang 374.46

PM7_COSMO_Volue_cubic_ang 450.58

PM7_Electron_Affinity_ev -1.266

PM7_Ionization_Energy_ev 4.856

PM7_Energy_Gap_ev 6.122

PM7_Global_Hardness_ev 3.061

PM7_Global_Softness_ev 0.3266906239790918

PM7_Chemical_Potential_ev -1.795

PM7_Electronigativity_ev 1.795

PM7_Back_Donation_Energy_ev -0.76525

PM7_Electrophilicity_ev 0.5263026788631167

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

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])I)Oc2cc(c(c(c2)I)[O-])I

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+]

InChI 1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/p-1/fC15H11I3NO4/h20h,19H/q-1

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

AuxInfo 1/1/N:1,2,3,14,4,5,6,8,10,11,12,15,7,9,13,21,22,23,16,18,17,19,20/E:(5,6)(10,11)(17,18)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+OO-O-OIIIHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4s5;;s3d7;s4d9;d5s9;;s6;s13s14;s15;d13;s9;s13;s7s8;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.1184,2.3669,0;-3.2487,.8655,0;.8675,.4975,0;-.8675,1.5027,0;-3.2502,1.8707,0;-4.9837,.8629,0;0,2.0104,0;-4.9852,1.8681,0;-4.1154,.3565,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-5.8504,.3641,0;2.5956,-2.2371,0;-2.3856,2.3732,0;0,3.0104,0;-5.8512,2.368,0;-4.1139,-.6435,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1192,2.8669,0;-2.8145,.6174,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;

Duplicates ChEBI11684_p7;ChEBI28774_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.sdf

Formula	C₁₅H₁₁I₃NO₄
MW	649.97
InChIKey	HZCBWYNLGPIQRK-SULFJTOGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.04
logP	3.2359
PSA	94.4
MR	113.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.29753
PM7_Total_Energy_ev	-4029.17513
PM7_Electronic_Energy_ev	-27363.1805
PM7_Dipole_Debye	6.10064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.856
PM7_LUMO_Energy_ev	1.266
PM7_COSMO_Area_square_ang	374.46
PM7_COSMO_Volue_cubic_ang	450.58
PM7_Electron_Affinity_ev	-1.266
PM7_Ionization_Energy_ev	4.856
PM7_Energy_Gap_ev	6.122
PM7_Global_Hardness_ev	3.061
PM7_Global_Softness_ev	0.3266906239790918
PM7_Chemical_Potential_ev	-1.795
PM7_Electronigativity_ev	1.795
PM7_Back_Donation_Energy_ev	-0.76525
PM7_Electrophilicity_ev	0.5263026788631167
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(3,5-diiodo-4-oxido-phenoxy)-3-iodo-phenyl]propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])I)Oc2cc(c(c(c2)I)[O-])I
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1cc(I)c(c(c1)I)O)[NH3+]
InChI	1/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/p-1/fC15H11I3NO4/h20h,19H/q-1
InChI_3D	1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,14,4,5,6,8,10,11,12,15,7,9,13,21,22,23,16,18,17,19,20/E:(5,6)(10,11)(17,18)(21,22)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCN+OO-O-OIIIHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4s5;;s3d7;s4d9;d5s9;;s6;s13s14;s15;d13;s9;s13;s7s8;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.1184,2.3669,0;-3.2487,.8655,0;.8675,.4975,0;-.8675,1.5027,0;-3.2502,1.8707,0;-4.9837,.8629,0;0,2.0104,0;-4.9852,1.8681,0;-4.1154,.3565,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-5.8504,.3641,0;2.5956,-2.2371,0;-2.3856,2.3732,0;0,3.0104,0;-5.8512,2.368,0;-4.1139,-.6435,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1192,2.8669,0;-2.8145,.6174,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;
Duplicates	ChEBI11684_p7;ChEBI28774_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p7.sdf