CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185503_s0_p7 (100130)

Formula C₂₁H₁₈I₄NO₁₀

MW 951.99

InChIKey RGHRJBIKIYUHEV-AEFOFNNVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 36

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 2.52

logP 1.4059

PSA 190.62

MR 158.898

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.56335

PM7_Total_Energy_ev -6856.26382

PM7_Electronic_Energy_ev -63855.89878

PM7_Dipole_Debye 17.83225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.542

PM7_LUMO_Energy_ev 1.12

PM7_COSMO_Area_square_ang 463.4

PM7_COSMO_Volue_cubic_ang 654.95

PM7_Electron_Affinity_ev -1.12

PM7_Ionization_Energy_ev 6.542

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -2.711

PM7_Electronigativity_ev 2.711

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 0.9592170451579222

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

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-])[NH3+]

Canonical_SMILES [NH3+][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)/p-1/fC21H18I4NO10/h26H/q-1

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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOOIIIIHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s22;/rC:7.2972,.1732,0;8.6388,1.2735,0;4.5641,2.1334,0;4.2745,3.8442,0;8.2844,.3329,0;4.9154,3.0697,0;7.0152,1.8853,0;2.9378,2.7381,0;6.6608,.9446,0;8.006,2.0545,0;3.5786,1.9637,0;3.2825,3.6823,0;-1.2132,2.441,0;8.7762,-1.8485,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.9173,-.4413,0;9.5503,-1.2155,0;10.1833,-1.9896,0;-.5734,3.2096,0;7.8409,-1.4945,0;0,2.0104,0;-2.1987,2.6108,0;8.9372,-2.8354,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.9016,3.2352,0;1.2132,2.441,0;5.6743,.7807,0;8.3586,2.9902,0;3.2315,1.0259,0;2.645,4.4528,0;7.1209,-.2947,0;9.1324,1.3533,0;4.8829,1.7482,0;4.4502,4.3123,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.3044,-.1248,0;8.5303,-.7578,0;9.9374,-.899,0;10.5704,-1.6732,0;9.7962,-2.3061,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;10.4998,-2.3767,0;

Duplicates ChEBI185503_s0_p7;ChEBI193940_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.sdf

Formula	C₂₁H₁₈I₄NO₁₀
MW	951.99
InChIKey	RGHRJBIKIYUHEV-AEFOFNNVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	36
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	2.52
logP	1.4059
PSA	190.62
MR	158.898
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.56335
PM7_Total_Energy_ev	-6856.26382
PM7_Electronic_Energy_ev	-63855.89878
PM7_Dipole_Debye	17.83225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.542
PM7_LUMO_Energy_ev	1.12
PM7_COSMO_Area_square_ang	463.4
PM7_COSMO_Volue_cubic_ang	654.95
PM7_Electron_Affinity_ev	-1.12
PM7_Ionization_Energy_ev	6.542
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-2.711
PM7_Electronigativity_ev	2.711
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	0.9592170451579222
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[4-[(2~{R})-2-azaniumyl-2-carboxylato-ethyl]-2,6-diiodo-phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
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-])[NH3+]
Canonical_SMILES	[NH3+][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)/p-1/fC21H18I4NO10/h26H/q-1
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)/p+1/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:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOOIIIIHHHHHHHHHHHHHHHHHH/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;s28;s29;s30;s22;/rC:7.2972,.1732,0;8.6388,1.2735,0;4.5641,2.1334,0;4.2745,3.8442,0;8.2844,.3329,0;4.9154,3.0697,0;7.0152,1.8853,0;2.9378,2.7381,0;6.6608,.9446,0;8.006,2.0545,0;3.5786,1.9637,0;3.2825,3.6823,0;-1.2132,2.441,0;8.7762,-1.8485,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;8.9173,-.4413,0;9.5503,-1.2155,0;10.1833,-1.9896,0;-.5734,3.2096,0;7.8409,-1.4945,0;0,2.0104,0;-2.1987,2.6108,0;8.9372,-2.8354,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.9016,3.2352,0;1.2132,2.441,0;5.6743,.7807,0;8.3586,2.9902,0;3.2315,1.0259,0;2.645,4.4528,0;7.1209,-.2947,0;9.1324,1.3533,0;4.8829,1.7482,0;4.4502,4.3123,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;9.3044,-.1248,0;8.5303,-.7578,0;9.9374,-.899,0;10.5704,-1.6732,0;9.7962,-2.3061,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;10.4998,-2.3767,0;
Duplicates	ChEBI185503_s0_p7;ChEBI193940_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185503_s0_p7.sdf