CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185503_s0_p0 (100129)

Formula C₂₁H₁₉I₄NO₁₀

MW 953

InChIKey RGHRJBIKIYUHEV-MTTPVDACNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.66

logP 2.823

PSA 189

MR 157.64

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.82332

PM7_Total_Energy_ev -6867.07537

PM7_Electronic_Energy_ev -60253.40011

PM7_Dipole_Debye 5.99026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.921

PM7_COSMO_Area_square_ang 510.71

PM7_COSMO_Volue_cubic_ang 678.77

PM7_Electron_Affinity_ev 0.921

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 2.9670069713400467

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[4-[(2~{R})-2-amino-2-carboxy-ethyl]-2,6-diiodo-phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(cc(c(c1I)Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I)I)CC(C(=O)O)N

Canonical_SMILES N[C@@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13+,14-,15+,18-,21+/m1/s1

AuxInfo 1/1/N:1,2,20,3,4,5,6,9,10,11,12,21,17,16,18,7,8,15,14,13,19,33,34,35,36,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)(30,31)(32,33)/F:1,2,20,3,4,5,6,9,10,11,12,21,17,16,18,7,8,15,14,13,19,33,34,35,36,22,29,28,30,27,24,26,23,31,32,25/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOIIIIHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s13;s15;s16;s17;s18;s5;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s6s7;s8s19;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s26;s27;s28;s29;s30;/rC:6.67,6.0396,0;8.3024,5.4517,0;4.268,3.8522,0;4.5676,2.1431,0;7.6537,6.2195,0;4.9123,3.0874,0;6.9772,4.3319,0;2.9378,2.7381,0;6.3284,5.0997,0;7.9675,4.504,0;3.2825,3.6824,0;3.5786,1.9637,0;-1.2132,2.441,0;7.3872,8.4396,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9911,7.1609,0;8.3286,8.1022,0;8.666,9.0435,0;-.5734,3.2096,0;7.2088,9.4236,0;0,2.0104,0;-2.1987,2.6108,0;6.6243,7.7931,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;6.6356,3.3921,0;1.2132,2.441,0;5.3439,4.9241,0;8.6129,3.7402,0;2.6416,4.45,0;3.2356,1.0244,0;6.3473,6.4216,0;8.7943,5.5417,0;4.4395,4.3219,0;4.8897,1.7607,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.5204,7.3296,0;8.4618,6.9921,0;8.7992,7.9335,0;8.3427,9.425,0;9.158,9.1328,0;-2.3716,3.08,0;6.1536,7.9619,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI185503_s0_p0;ChEBI193940_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.sdf

Formula	C₂₁H₁₉I₄NO₁₀
MW	953
InChIKey	RGHRJBIKIYUHEV-MTTPVDACNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.66
logP	2.823
PSA	189
MR	157.64
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.82332
PM7_Total_Energy_ev	-6867.07537
PM7_Electronic_Energy_ev	-60253.40011
PM7_Dipole_Debye	5.99026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.921
PM7_COSMO_Area_square_ang	510.71
PM7_COSMO_Volue_cubic_ang	678.77
PM7_Electron_Affinity_ev	0.921
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	2.9670069713400467
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[4-[(2~{R})-2-amino-2-carboxy-ethyl]-2,6-diiodo-phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1I)Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I)I)CC(C(=O)O)N
Canonical_SMILES	N[C@@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13+,14-,15+,18-,21+/m1/s1
AuxInfo	1/1/N:1,2,20,3,4,5,6,9,10,11,12,21,17,16,18,7,8,15,14,13,19,33,34,35,36,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)(30,31)(32,33)/F:1,2,20,3,4,5,6,9,10,11,12,21,17,16,18,7,8,15,14,13,19,33,34,35,36,22,29,28,30,27,24,26,23,31,32,25/E:(1,2)(4,5)(8,9)(10,11)(22,23)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOIIIIHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d7;d2s7;s3d8;d4s8;;;s13;s15;s16;s17;s18;s5;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s6s7;s8s19;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s26;s27;s28;s29;s30;/rC:6.67,6.0396,0;8.3024,5.4517,0;4.268,3.8522,0;4.5676,2.1431,0;7.6537,6.2195,0;4.9123,3.0874,0;6.9772,4.3319,0;2.9378,2.7381,0;6.3284,5.0997,0;7.9675,4.504,0;3.2825,3.6824,0;3.5786,1.9637,0;-1.2132,2.441,0;7.3872,8.4396,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9911,7.1609,0;8.3286,8.1022,0;8.666,9.0435,0;-.5734,3.2096,0;7.2088,9.4236,0;0,2.0104,0;-2.1987,2.6108,0;6.6243,7.7931,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;6.6356,3.3921,0;1.2132,2.441,0;5.3439,4.9241,0;8.6129,3.7402,0;2.6416,4.45,0;3.2356,1.0244,0;6.3473,6.4216,0;8.7943,5.5417,0;4.4395,4.3219,0;4.8897,1.7607,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.5204,7.3296,0;8.4618,6.9921,0;8.7992,7.9335,0;8.3427,9.425,0;9.158,9.1328,0;-2.3716,3.08,0;6.1536,7.9619,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI185503_s0_p0;ChEBI193940_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p0.sdf