CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185123_p7 (99785)

Formula C₂₁H₂₀I₂NO₁₀

MW 700.2

InChIKey YRBUOLMYUUYBEK-VSNUKDIQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.31

logP 0.1967

PSA 190.62

MR 133.464

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.22507

PM7_Total_Energy_ev -6436.77533

PM7_Electronic_Energy_ev -57892.96329

PM7_Dipole_Debye 20.49468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.513

PM7_LUMO_Energy_ev 1.217

PM7_COSMO_Area_square_ang 424.75

PM7_COSMO_Volue_cubic_ang 570.13

PM7_Electron_Affinity_ev -1.217

PM7_Ionization_Energy_ev 6.513

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -2.648

PM7_Electronigativity_ev 2.648

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 0.9071027166882277

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-6-[4-[4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)I

Canonical_SMILES [NH3+][C@@H](C(=O)O)Cc1ccc(cc1)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/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/p-1/fC21H20I2NO10/h24H/q-1

InChI_3D 1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/p+1/t13-,14+,15-,16+,18+,21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)(28,29)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOOIIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;;s5d10;d6s10;;;s13;s15;s16;s17;s18;s7;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s8s9;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s28;s29;s30;s22;/rC:6.1963,6.6245,0;7.8269,6.0318,0;5.8529,5.6797,0;7.4836,5.0871,0;4.268,3.8522,0;4.5676,2.1431,0;7.1815,6.7957,0;6.4948,4.9062,0;4.9123,3.0874,0;2.9378,2.7381,0;3.2825,3.6824,0;3.5786,1.9637,0;-1.2132,2.441,0;6.9248,9.017,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.5231,7.7356,0;7.8647,8.6754,0;8.2063,9.6153,0;-.5734,3.2096,0;6.1591,8.3738,0;0,2.0104,0;-2.1987,2.6108,0;6.7507,10.0017,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.897,3.2615,0;1.2132,2.441,0;2.6416,4.45,0;3.2356,1.0244,0;5.8752,7.0078,0;8.3191,6.1196,0;5.3603,5.5941,0;7.8063,4.7051,0;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;7.993,7.5648,0;7.0532,7.9064,0;8.3346,8.5046,0;8.6762,9.4445,0;7.7363,9.7861,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;8.3771,10.0852,0;

Duplicates ChEBI185123_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.sdf

Formula	C₂₁H₂₀I₂NO₁₀
MW	700.2
InChIKey	YRBUOLMYUUYBEK-VSNUKDIQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.31
logP	0.1967
PSA	190.62
MR	133.464
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.22507
PM7_Total_Energy_ev	-6436.77533
PM7_Electronic_Energy_ev	-57892.96329
PM7_Dipole_Debye	20.49468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.513
PM7_LUMO_Energy_ev	1.217
PM7_COSMO_Area_square_ang	424.75
PM7_COSMO_Volue_cubic_ang	570.13
PM7_Electron_Affinity_ev	-1.217
PM7_Ionization_Energy_ev	6.513
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-2.648
PM7_Electronigativity_ev	2.648
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	0.9071027166882277
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[4-[4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)[O-])O)O)O)I
Canonical_SMILES	[NH3+][C@@H](C(=O)O)Cc1ccc(cc1)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/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/p-1/fC21H20I2NO10/h24H/q-1
InChI_3D	1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/p+1/t13-,14+,15-,16+,18+,21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)(28,29)(30,31)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOOIIHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;;s5d10;d6s10;;;s13;s15;s16;s17;s18;s7;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s8s9;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s28;s29;s30;s22;/rC:6.1963,6.6245,0;7.8269,6.0318,0;5.8529,5.6797,0;7.4836,5.0871,0;4.268,3.8522,0;4.5676,2.1431,0;7.1815,6.7957,0;6.4948,4.9062,0;4.9123,3.0874,0;2.9378,2.7381,0;3.2825,3.6824,0;3.5786,1.9637,0;-1.2132,2.441,0;6.9248,9.017,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.5231,7.7356,0;7.8647,8.6754,0;8.2063,9.6153,0;-.5734,3.2096,0;6.1591,8.3738,0;0,2.0104,0;-2.1987,2.6108,0;6.7507,10.0017,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.897,3.2615,0;1.2132,2.441,0;2.6416,4.45,0;3.2356,1.0244,0;5.8752,7.0078,0;8.3191,6.1196,0;5.3603,5.5941,0;7.8063,4.7051,0;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;7.993,7.5648,0;7.0532,7.9064,0;8.3346,8.5046,0;8.6762,9.4445,0;7.7363,9.7861,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;8.3771,10.0852,0;
Duplicates	ChEBI185123_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p7.sdf