CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01578 (1803)

Formula C₁₈H₂₂I₃N₃O₈

MW 789.1

InChIKey DTZMSDADRKLCQE-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.22

logP 0.2777

PSA 176.5

MR 139.998

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.88886

PM7_Total_Energy_ev -6099.08813

PM7_Electronic_Energy_ev -52690.68953

PM7_Dipole_Debye 8.07889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.61

PM7_COSMO_Area_square_ang 453.1

PM7_COSMO_Volue_cubic_ang 596.21

PM7_Electron_Affinity_ev 1.61

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.815354377104377

OPENEYE_Name 3-acetamido-5-[acetyl(methyl)amino]-~{N}-[(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]-2,4,6-triiodo-benzamide

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

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

InChI 1/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/f/h22-23H

InChI_3D 1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1

AuxInfo 1/1/N:11,12,13,7,14,9,10,15,16,1,4,5,6,2,3,17,18,8,30,31,32,19,20,21,22,26,24,25,27,28,29,23/F:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s1;;;s9;s10;;;s7;s14;s15;s16s17;s2s9;s8s15;s3s10s13;d7;d8;d9;d10;s14;s16;s17;s18;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.866,-2.5,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;1.7379,3.0001,0;.866,-6.5,0;.866,-2.5,0;.866,-5.5,0;.866,-3.5,0;.866,-4.5,0;-1.735,2.0001,0;.866,-1.5,0;1.735,2.0001,0;2.366,-3.366,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;.866,-7.5,0;-.134,-5.5,0;-.134,-3.5,0;1.866,-4.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.116,-2.067,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-6.5,0;.366,-6.5,0;.366,-2.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-4.5,0;-2.1673,1.7489,0;1.299,-1.25,0;1.299,-7.75,0;-.384,-5.933,0;-.384,-3.067,0;2.116,-4.933,0;

Duplicates DB01578

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.sdf

Formula	C₁₈H₂₂I₃N₃O₈
MW	789.1
InChIKey	DTZMSDADRKLCQE-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.22
logP	0.2777
PSA	176.5
MR	139.998
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.88886
PM7_Total_Energy_ev	-6099.08813
PM7_Electronic_Energy_ev	-52690.68953
PM7_Dipole_Debye	8.07889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.61
PM7_COSMO_Area_square_ang	453.1
PM7_COSMO_Volue_cubic_ang	596.21
PM7_Electron_Affinity_ev	1.61
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.815354377104377
OPENEYE_Name	3-acetamido-5-[acetyl(methyl)amino]-~{N}-[(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4,5-tetrahydroxy-pentyl]-2,4,6-triiodo-benzamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)C)C)I)NC(=O)C)I)C(=O)NC(C=O)C(C(C(CO)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I
InChI	1/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/f/h22-23H
InChI_3D	1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1
AuxInfo	1/1/N:11,12,13,7,14,9,10,15,16,1,4,5,6,2,3,17,18,8,30,31,32,19,20,21,22,26,24,25,27,28,29,23/F:m/rA:54cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s1;;;s9;s10;;;s7;s14;s15;s16s17;s2s9;s8s15;s3s10s13;d7;d8;d9;d10;s14;s16;s17;s18;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.866,-2.5,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;1.7379,3.0001,0;.866,-6.5,0;.866,-2.5,0;.866,-5.5,0;.866,-3.5,0;.866,-4.5,0;-1.735,2.0001,0;.866,-1.5,0;1.735,2.0001,0;2.366,-3.366,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;.866,-7.5,0;-.134,-5.5,0;-.134,-3.5,0;1.866,-4.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;2.116,-2.067,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;1.366,-6.5,0;.366,-6.5,0;.366,-2.5,0;1.366,-5.5,0;1.366,-3.5,0;.366,-4.5,0;-2.1673,1.7489,0;1.299,-1.25,0;1.299,-7.75,0;-.384,-5.933,0;-.384,-3.067,0;2.116,-4.933,0;
Duplicates	DB01578
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01578.sdf