CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08947 (8565)

Formula C₁₇H₂₂I₃N₃O₈

MW 777.09

InChIKey XQZXYNRDCRIARQ-CMJFTGLXNA-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 1

ONatoms 11

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.43

logP -0.1595

PSA 188.45

MR 134.742

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.4779

PM7_Total_Energy_ev -5975.943

PM7_Electronic_Energy_ev -49926.60172

PM7_Dipole_Debye 5.8722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 454.7

PM7_COSMO_Volue_cubic_ang 581

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.486

PM7_Global_Hardness_ev 3.743

PM7_Global_Softness_ev 0.2671653753673524

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.93575

PM7_Electrophilicity_ev 3.196855997862677

OPENEYE_Name ~{N}1,~{N}3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2~{S})-2-hydroxypropanoyl]amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide

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

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

InChI 1/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/f/h21-23H

InChI_3D 1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,1,2,4,5,6,3,9,7,8,29,30,31,19,20,18,24,25,26,27,28,23,21,22/E:(2,3,4,5)(7,8)(9,10)(12,13)(16,17)(19,20)(21,22)(24,25,26,27)(30,31)/gE:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;;;s9s10;s11s12;s13s14;s3s9;s7s16;s8s17;d7;d8;d9;s11;s12;s13;s14;s15;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;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;1.7379,3.0001,0;3.4729,3.995,0;-.134,-2.5,0;1.866,-2.5,0;-2.9696,2.8625,0;-3.9645,1.1275,0;2.6054,3.4976,0;.866,-2.5,0;-3.467,1.995,0;1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;.8734,3.5027,0;-1.134,-2.5,0;2.866,-2.5,0;-2.4722,3.73,0;-4.4619,.26,0;2.108,4.3651,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;-.134,-3,0;-.134,-2,0;1.866,-2,0;1.866,-3,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-3.5307,.8788,0;-4.3982,1.3763,0;2.8542,3.0638,0;.866,-3,0;-3.9008,2.2438,0;2.1673,1.7489,0;1.299,-1.25,0;-2.5981,.9976,0;-1.384,-2.933,0;3.116,-2.067,0;-2.7234,4.1623,0;-4.2106,-.1722,0;1.608,4.3666,0;

Duplicates DB08947

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.sdf

Formula	C₁₇H₂₂I₃N₃O₈
MW	777.09
InChIKey	XQZXYNRDCRIARQ-CMJFTGLXNA-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	1
ONatoms	11
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.43
logP	-0.1595
PSA	188.45
MR	134.742
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.4779
PM7_Total_Energy_ev	-5975.943
PM7_Electronic_Energy_ev	-49926.60172
PM7_Dipole_Debye	5.8722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	454.7
PM7_COSMO_Volue_cubic_ang	581
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.486
PM7_Global_Hardness_ev	3.743
PM7_Global_Softness_ev	0.2671653753673524
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.93575
PM7_Electrophilicity_ev	3.196855997862677
OPENEYE_Name	~{N}1,~{N}3-bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2~{S})-2-hydroxypropanoyl]amino]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)NC(=O)C(C)O)I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO
Canonical_SMILES	OCC(NC(=O)c1c(I)c(C(=O)NC(CO)CO)c(c(c1I)NC(=O)[C@@H](O)C)I)CO
InChI	1/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/f/h21-23H
InChI_3D	1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,1,2,4,5,6,3,9,7,8,29,30,31,19,20,18,24,25,26,27,28,23,21,22/E:(2,3,4,5)(7,8)(9,10)(12,13)(16,17)(19,20)(21,22)(24,25,26,27)(30,31)/gE:(1,2)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;;;s9s10;s11s12;s13s14;s3s9;s7s16;s8s17;d7;d8;d9;s11;s12;s13;s14;s15;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;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;1.7379,3.0001,0;3.4729,3.995,0;-.134,-2.5,0;1.866,-2.5,0;-2.9696,2.8625,0;-3.9645,1.1275,0;2.6054,3.4976,0;.866,-2.5,0;-3.467,1.995,0;1.735,2.0001,0;.866,-1.5,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;.8734,3.5027,0;-1.134,-2.5,0;2.866,-2.5,0;-2.4722,3.73,0;-4.4619,.26,0;2.108,4.3651,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;-.134,-3,0;-.134,-2,0;1.866,-2,0;1.866,-3,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-3.5307,.8788,0;-4.3982,1.3763,0;2.8542,3.0638,0;.866,-3,0;-3.9008,2.2438,0;2.1673,1.7489,0;1.299,-1.25,0;-2.5981,.9976,0;-1.384,-2.933,0;3.116,-2.067,0;-2.7234,4.1623,0;-4.2106,-.1722,0;1.608,4.3666,0;
Duplicates	DB08947
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08947.sdf