CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28253_s0 (8112)

Formula C₂₀H₂₀I₂N₂O₅

MW 622.2

InChIKey DWIHCEZUWCRUES-AVXPPIFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 3.2425

PSA 115.73

MR 124.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.20235

PM7_Total_Energy_ev -5022.82849

PM7_Electronic_Energy_ev -41503.02328

PM7_Dipole_Debye 3.67008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 423.5

PM7_COSMO_Volue_cubic_ang 529.8

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 2.9329660124610593

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

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2cc(c(c(c2)I)O)I)NC(=O)C

Canonical_SMILES O=C([C@H](Cc1ccccc1)NC(=O)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O

InChI 1/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/f/h23-24,28H

InChI_3D 1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,17,18,13,8,9,11,12,19,20,10,14,15,28,29,21,22,23,26,24,25,27/E:(3,4)(5,6)(7,8)(14,15)(21,22)(28,29)/F:16,1,2,3,4,5,6,7,17,18,13,8,9,11,12,19,20,10,14,15,28,29,21,22,23,26,24,27,25/E:(3,4)(5,6)(7,8)(14,15)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOIIHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;s13;s8;s9;s14s17;s15s18;s13s19;s14s20;d13;d14;d15;s10;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0013,4.0111,0;5.0039,5.7462,0;0,2.0104,0;4.5,4.8764,0;6.5052,4.8765,0;6.0013,4.0067,0;6.009,5.7507,0;-1.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;-2.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;1.5,3.1444,0;3.366,6.3764,0;7.5051,4.8721,0;1.634,6.3764,0;6.4988,3.1393,0;6.5103,6.616,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7506,3.5784,0;4.7532,6.1789,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-1.25,3.5774,0;1.25,5.3094,0;7.7571,5.304,0;1.634,6.8764,0;

Duplicates ChEBI28253_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.sdf

Formula	C₂₀H₂₀I₂N₂O₅
MW	622.2
InChIKey	DWIHCEZUWCRUES-AVXPPIFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	3.2425
PSA	115.73
MR	124.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.20235
PM7_Total_Energy_ev	-5022.82849
PM7_Electronic_Energy_ev	-41503.02328
PM7_Dipole_Debye	3.67008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	423.5
PM7_COSMO_Volue_cubic_ang	529.8
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	2.9329660124610593
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-phenyl-propanoyl]amino]-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)Cc2cc(c(c(c2)I)O)I)NC(=O)C
Canonical_SMILES	O=C([C@H](Cc1ccccc1)NC(=O)C)N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)O
InChI	1/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/f/h23-24,28H
InChI_3D	1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/t16-,17-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,17,18,13,8,9,11,12,19,20,10,14,15,28,29,21,22,23,26,24,25,27/E:(3,4)(5,6)(7,8)(14,15)(21,22)(28,29)/F:16,1,2,3,4,5,6,7,17,18,13,8,9,11,12,19,20,10,14,15,28,29,21,22,23,26,24,27,25/E:(3,4)(5,6)(7,8)(14,15)(21,22)/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOIIHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;;s6d10;d7s10;;;;s13;s8;s9;s14s17;s15s18;s13s19;s14s20;d13;d14;d15;s10;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0013,4.0111,0;5.0039,5.7462,0;0,2.0104,0;4.5,4.8764,0;6.5052,4.8765,0;6.0013,4.0067,0;6.009,5.7507,0;-1.5,4.8764,0;1,4.0104,0;2.5,5.8764,0;-2.5,4.8764,0;0,3.0104,0;3.5,4.8764,0;0,4.0104,0;2.5,4.8764,0;-1,4.0104,0;1.5,4.8764,0;-1,5.7425,0;1.5,3.1444,0;3.366,6.3764,0;7.5051,4.8721,0;1.634,6.3764,0;6.4988,3.1393,0;6.5103,6.616,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7506,3.5784,0;4.7532,6.1789,0;-2.5,5.3764,0;-2.5,4.3764,0;-3,4.8764,0;-.5,3.0104,0;.5,3.0104,0;3.5,4.3764,0;3.5,5.3764,0;0,4.5104,0;2.5,4.3764,0;-1.25,3.5774,0;1.25,5.3094,0;7.7571,5.304,0;1.634,6.8764,0;
Duplicates	ChEBI28253_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28253_s0.sdf