CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11684_p0 (4815)

Formula C₁₅H₁₂I₃NO₄

MW 650.98

InChIKey HZCBWYNLGPIQRK-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 1.78

logP 4.653

PSA 92.78

MR 112.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.35457

PM7_Total_Energy_ev -4040.86038

PM7_Electronic_Energy_ev -27737.23136

PM7_Dipole_Debye 3.34005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 379

PM7_COSMO_Volue_cubic_ang 447.81

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.025651429118285

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

SMILES c1cc(c(cc1CC(C(=O)O)N)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)N

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)/f/h21H

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)/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:1,2,3,14,4,5,6,8,10,11,12,15,7,9,13,21,22,23,16,18,19,17,20/E:(5,6)(10,11)(17,18)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIHHHHHHHHHHHH/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;s18;s19;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-5.8511,-.1359,0;2.345,-2.6697,0;

Duplicates ChEBI11684_p0;ChEBI28774_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.sdf

Formula	C₁₅H₁₂I₃NO₄
MW	650.98
InChIKey	HZCBWYNLGPIQRK-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	1.78
logP	4.653
PSA	92.78
MR	112.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.35457
PM7_Total_Energy_ev	-4040.86038
PM7_Electronic_Energy_ev	-27737.23136
PM7_Dipole_Debye	3.34005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	379
PM7_COSMO_Volue_cubic_ang	447.81
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.025651429118285
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3-iodo-phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)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)N
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)/f/h21H
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)/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:1,2,3,14,4,5,6,8,10,11,12,15,7,9,13,21,22,23,16,18,19,17,20/E:(5,6)(10,11)(17,18)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIHHHHHHHHHHHH/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;s18;s19;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-5.8511,-.1359,0;2.345,-2.6697,0;
Duplicates	ChEBI11684_p0;ChEBI28774_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11684_p0.sdf