CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11705_s0 (9408)

Formula C₁₇H₂₂I₃N₃O₈

MW 777.09

InChIKey NJKDOADNQSYQEV-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.3

logP -0.5967

PSA 179.66

MR 134.836

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.25769

PM7_Total_Energy_ev -5976.29948

PM7_Electronic_Energy_ev -49266.61845

PM7_Dipole_Debye 5.45557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 461.79

PM7_COSMO_Volue_cubic_ang 588.5

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.6743451665578055

OPENEYE_Name ~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methyl-amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide

SMILES c1(c(c(c(c(c1I)N(C(=O)CO)C)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O

Canonical_SMILES OC[C@@H](CNC(=O)c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)N(C(=O)CO)C)I)O

InChI 1/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)/f/h21-22H

InChI_3D 1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)/t7-,8-/m1/s1

AuxInfo 1/1/N:10,12,13,14,15,11,16,17,9,1,2,4,5,6,3,7,8,29,30,31,18,19,20,25,26,24,27,28,23,21,22/E:(2,3)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)(24,25)(27,28)(30,31)/gE:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;s9;;;;;s12s14;s13s15;s7s12;s8s13;s3s9s10;d7;d8;d9;s11;s14;s15;s16;s17;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;.866,-2.5,0;-3.467,1.995,0;.866,-4.5,0;-5.202,2.9899,0;.866,-3.5,0;-4.3345,2.4925,0;.866,-1.5,0;-2.5995,1.4976,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;4.3345,2.4925,0;.866,-5.5,0;-6.0695,3.4874,0;1.866,-3.5,0;-4.832,1.625,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.7158,1.5613,0;3.2183,2.4288,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;.366,-3.5,0;-4.0858,2.9262,0;1.299,-1.25,0;-2.5981,.9976,0;4.7668,2.2412,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;

Duplicates DB11705_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.sdf

Formula	C₁₇H₂₂I₃N₃O₈
MW	777.09
InChIKey	NJKDOADNQSYQEV-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.3
logP	-0.5967
PSA	179.66
MR	134.836
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.25769
PM7_Total_Energy_ev	-5976.29948
PM7_Electronic_Energy_ev	-49266.61845
PM7_Dipole_Debye	5.45557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	461.79
PM7_COSMO_Volue_cubic_ang	588.5
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.6743451665578055
OPENEYE_Name	~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-methyl-amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)CO)C)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	OC[C@@H](CNC(=O)c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)N(C(=O)CO)C)I)O
InChI	1/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)/f/h21-22H
InChI_3D	1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)/t7-,8-/m1/s1
AuxInfo	1/1/N:10,12,13,14,15,11,16,17,9,1,2,4,5,6,3,7,8,29,30,31,18,19,20,25,26,24,27,28,23,21,22/E:(2,3)(4,5)(7,8)(10,11)(13,14)(16,17)(19,20)(21,22)(24,25)(27,28)(30,31)/gE:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;s9;;;;;s12s14;s13s15;s7s12;s8s13;s3s9s10;d7;d8;d9;s11;s14;s15;s16;s17;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s25;s26;s27;s28;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;1.7379,3.0001,0;3.467,1.995,0;.866,-2.5,0;-3.467,1.995,0;.866,-4.5,0;-5.202,2.9899,0;.866,-3.5,0;-4.3345,2.4925,0;.866,-1.5,0;-2.5995,1.4976,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;4.3345,2.4925,0;.866,-5.5,0;-6.0695,3.4874,0;1.866,-3.5,0;-4.832,1.625,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;3.7158,1.5613,0;3.2183,2.4288,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;.366,-3.5,0;-4.0858,2.9262,0;1.299,-1.25,0;-2.5981,.9976,0;4.7668,2.2412,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;
Duplicates	DB11705_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11705_s0.sdf