CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09156_s0 (8784)

Formula C₁₈H₂₄I₃N₃O₈

MW 791.12

InChIKey DGAIEPBNLOQYER-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.1

logP 0.0574

PSA 168.66

MR 139.567

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.71616

PM7_Total_Energy_ev -6125.28986

PM7_Electronic_Energy_ev -51636.95502

PM7_Dipole_Debye 8.26501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 480.38

PM7_COSMO_Volue_cubic_ang 605.4

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -5.081

PM7_Electronigativity_ev 5.081

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.4367093982960597

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

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

Canonical_SMILES COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](CO)O)c(c(c1I)C(=O)N(C[C@@H](CO)O)C)I

InChI 1/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)/f/h22-23H

InChI_3D 1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)/t8-,9-/m0/s1

AuxInfo 1/1/N:10,11,13,14,15,16,12,17,18,9,1,2,4,5,6,3,7,8,30,31,32,20,19,21,25,26,27,28,24,22,23,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;s9;;;;;s13s15;s14s16;s3s9;s7s13;s8s10s14;d7;d8;d9;s15;s16;s17;s18;s11s12;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;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;-2.3856,2.3732,0;2.5995,1.4976,0;-3.2472,.8707,0;5.202,2.9899,0;3.467,1.995,0;.866,-2.5,0;-4.1177,2.3681,0;.866,-4.5,0;-5.8527,3.363,0;.866,-3.5,0;-4.9852,2.8656,0;1.735,2.0001,0;.866,-1.5,0;-3.2502,1.8707,0;-.866,-1.5,0;-2.3886,3.3732,0;2.5966,.4976,0;.866,-5.5,0;-6.7202,3.8604,0;1.866,-3.5,0;-5.4826,1.9981,0;4.3345,2.4925,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.7472,.8722,0;-3.2457,.3707,0;-3.7472,.8692,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;3.7158,1.5613,0;3.2183,2.4288,0;.366,-2.5,0;1.366,-2.5,0;-3.8689,2.8019,0;-4.3664,1.9344,0;1.366,-4.5,0;.366,-4.5,0;-6.1014,2.9293,0;-5.6039,3.7967,0;.366,-3.5,0;-4.7364,3.2993,0;1.7365,2.5001,0;1.299,-1.25,0;1.299,-5.75,0;-7.1524,3.6092,0;2.116,-3.067,0;-5.2313,1.5658,0;

Duplicates DB09156_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.sdf

Formula	C₁₈H₂₄I₃N₃O₈
MW	791.12
InChIKey	DGAIEPBNLOQYER-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.1
logP	0.0574
PSA	168.66
MR	139.567
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.71616
PM7_Total_Energy_ev	-6125.28986
PM7_Electronic_Energy_ev	-51636.95502
PM7_Dipole_Debye	8.26501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	480.38
PM7_COSMO_Volue_cubic_ang	605.4
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-5.081
PM7_Electronigativity_ev	5.081
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.4367093982960597
OPENEYE_Name	~{N}1,~{N}3-bis[(2~{S})-2,3-dihydroxypropyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-~{N}3-methyl-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)NC(=O)COC)I)C(=O)N(C)CC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](CO)O)c(c(c1I)C(=O)N(C[C@@H](CO)O)C)I
InChI	1/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)/f/h22-23H
InChI_3D	1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)/t8-,9-/m0/s1
AuxInfo	1/1/N:10,11,13,14,15,16,12,17,18,9,1,2,4,5,6,3,7,8,30,31,32,20,19,21,25,26,27,28,24,22,23,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;s9;;;;;s13s15;s14s16;s3s9;s7s13;s8s10s14;d7;d8;d9;s15;s16;s17;s18;s11s12;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;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;-2.3856,2.3732,0;2.5995,1.4976,0;-3.2472,.8707,0;5.202,2.9899,0;3.467,1.995,0;.866,-2.5,0;-4.1177,2.3681,0;.866,-4.5,0;-5.8527,3.363,0;.866,-3.5,0;-4.9852,2.8656,0;1.735,2.0001,0;.866,-1.5,0;-3.2502,1.8707,0;-.866,-1.5,0;-2.3886,3.3732,0;2.5966,.4976,0;.866,-5.5,0;-6.7202,3.8604,0;1.866,-3.5,0;-5.4826,1.9981,0;4.3345,2.4925,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.7472,.8722,0;-3.2457,.3707,0;-3.7472,.8692,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;3.7158,1.5613,0;3.2183,2.4288,0;.366,-2.5,0;1.366,-2.5,0;-3.8689,2.8019,0;-4.3664,1.9344,0;1.366,-4.5,0;.366,-4.5,0;-6.1014,2.9293,0;-5.6039,3.7967,0;.366,-3.5,0;-4.7364,3.2993,0;1.7365,2.5001,0;1.299,-1.25,0;1.299,-5.75,0;-7.1524,3.6092,0;2.116,-3.067,0;-5.2313,1.5658,0;
Duplicates	DB09156_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09156_s0.sdf