CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09134_s0 (8769)

Formula C₁₈H₂₄I₃N₃O₉

MW 807.12

InChIKey AMDBBAQNWSUWGN-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.3

logP -1.2342

PSA 199.89

MR 140.805

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.47699

PM7_Total_Energy_ev -6421.29158

PM7_Electronic_Energy_ev -54737.24947

PM7_Dipole_Debye 6.08897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 487.27

PM7_COSMO_Volue_cubic_ang 619.76

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.729900758368201

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

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

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

InChI 1/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)/f/h22-23H

InChI_3D 1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)/t8-,9-/m1/s1

AuxInfo 1/1/N:11,14,12,13,15,16,10,17,18,9,1,2,4,5,6,3,7,8,31,32,33,19,20,21,26,27,28,25,29,30,24,22,23/E:(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(32,33)/gE:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;s11;;;s12s15;s13s16;s7s12;s8s13;s3s9s11;d7;d8;d9;s10;s14;s15;s16;s17;s18;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;s30;/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;3.467,1.995,0;1.7379,3.0001,0;.866,-2.5,0;-3.467,1.995,0;1.7409,4.0001,0;.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;1.7438,5.0001,0;.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;3.7158,1.5613,0;3.2183,2.4288,0;2.2379,2.9987,0;1.2379,3.0016,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.2409,4.0016,0;2.2409,3.9987,0;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;1.3116,5.2514,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;

Duplicates DB09134_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.sdf

Formula	C₁₈H₂₄I₃N₃O₉
MW	807.12
InChIKey	AMDBBAQNWSUWGN-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.3
logP	-1.2342
PSA	199.89
MR	140.805
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.47699
PM7_Total_Energy_ev	-6421.29158
PM7_Electronic_Energy_ev	-54737.24947
PM7_Dipole_Debye	6.08897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	487.27
PM7_COSMO_Volue_cubic_ang	619.76
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.729900758368201
OPENEYE_Name	~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)CO)CCO)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	OCCN(c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)C(=O)NC[C@H](CO)O)I)C(=O)CO
InChI	1/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)/f/h22-23H
InChI_3D	1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)/t8-,9-/m1/s1
AuxInfo	1/1/N:11,14,12,13,15,16,10,17,18,9,1,2,4,5,6,3,7,8,31,32,33,19,20,21,26,27,28,25,29,30,24,22,23/E:(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(22,23)(26,27)(29,30)(32,33)/gE:(1,2)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;s11;;;s12s15;s13s16;s7s12;s8s13;s3s9s11;d7;d8;d9;s10;s14;s15;s16;s17;s18;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;s30;/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;3.467,1.995,0;1.7379,3.0001,0;.866,-2.5,0;-3.467,1.995,0;1.7409,4.0001,0;.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;1.7438,5.0001,0;.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;3.7158,1.5613,0;3.2183,2.4288,0;2.2379,2.9987,0;1.2379,3.0016,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;1.2409,4.0016,0;2.2409,3.9987,0;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;1.3116,5.2514,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;
Duplicates	DB09134_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09134_s0.sdf