CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13861_s0 (11667)

Formula C₂₀H₂₈I₃N₃O₉

MW 835.17

InChIKey IUNJANQVIJDFTQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.07

logP -0.1916

PSA 188.89

MR 150.342

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.10441

PM7_Total_Energy_ev -6720.96443

PM7_Electronic_Energy_ev -59987.6728

PM7_Dipole_Debye 9.01705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev -1.47

PM7_COSMO_Area_square_ang 519.52

PM7_COSMO_Volue_cubic_ang 662.52

PM7_Electron_Affinity_ev 1.47

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 7.642

PM7_Global_Hardness_ev 3.821

PM7_Global_Softness_ev 0.26171159382360637

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -0.95525

PM7_Electrophilicity_ev 3.6632662915467153

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

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

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

InChI 1/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)/f/h24-25H

InChI_3D 1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)/t10-,11-,12-/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,9,18,19,20,1,2,4,5,6,3,7,8,33,34,35,21,22,23,27,28,26,29,30,31,24,25,32/E:(3,4)(6,7)(10,11)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;;;;;s12s15;s13s16;s14s17;s7s12;s8s13;s3s9s14;d7;d8;d9;s15;s16;s18;s19;s20;s11s17;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;/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;1.7497,7.0001,0;.866,-2.5,0;-3.467,1.995,0;1.7379,3.0001,0;.866,-4.5,0;-5.202,2.9899,0;1.7438,5.0001,0;.866,-3.5,0;-4.3345,2.4925,0;1.7409,4.0001,0;.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;.866,-5.5,0;-6.0695,3.4874,0;1.866,-3.5,0;-4.832,1.625,0;2.7409,3.9972,0;1.7468,6.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.2497,6.9986,0;1.7512,7.5001,0;1.2498,7.0016,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.2379,2.9987,0;1.2379,3.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;.366,-3.5,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;2.9896,3.5634,0;

Duplicates DB13861_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.sdf

Formula	C₂₀H₂₈I₃N₃O₉
MW	835.17
InChIKey	IUNJANQVIJDFTQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.07
logP	-0.1916
PSA	188.89
MR	150.342
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.10441
PM7_Total_Energy_ev	-6720.96443
PM7_Electronic_Energy_ev	-59987.6728
PM7_Dipole_Debye	9.01705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	-1.47
PM7_COSMO_Area_square_ang	519.52
PM7_COSMO_Volue_cubic_ang	662.52
PM7_Electron_Affinity_ev	1.47
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	7.642
PM7_Global_Hardness_ev	3.821
PM7_Global_Softness_ev	0.26171159382360637
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-0.95525
PM7_Electrophilicity_ev	3.6632662915467153
OPENEYE_Name	5-[acetyl-[(2~{R})-2-hydroxy-3-methoxy-propyl]amino]-~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)C)CC(COC)O)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	COC[C@@H](CN(c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)C(=O)NC[C@H](CO)O)I)C(=O)C)O
InChI	1/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)/f/h24-25H
InChI_3D	1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)/t10-,11-,12-/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,9,18,19,20,1,2,4,5,6,3,7,8,33,34,35,21,22,23,27,28,26,29,30,31,24,25,32/E:(3,4)(6,7)(10,11)(13,14)(16,17)(19,20)(22,23)(24,25)(27,28)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;;;;;s12s15;s13s16;s14s17;s7s12;s8s13;s3s9s14;d7;d8;d9;s15;s16;s18;s19;s20;s11s17;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s27;s28;s29;s30;s31;/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;1.7497,7.0001,0;.866,-2.5,0;-3.467,1.995,0;1.7379,3.0001,0;.866,-4.5,0;-5.202,2.9899,0;1.7438,5.0001,0;.866,-3.5,0;-4.3345,2.4925,0;1.7409,4.0001,0;.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;.866,-5.5,0;-6.0695,3.4874,0;1.866,-3.5,0;-4.832,1.625,0;2.7409,3.9972,0;1.7468,6.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.2497,6.9986,0;1.7512,7.5001,0;1.2498,7.0016,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.2379,2.9987,0;1.2379,3.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;.366,-3.5,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-5.75,0;-6.5018,3.2361,0;2.116,-3.067,0;-4.5807,1.1927,0;2.9896,3.5634,0;
Duplicates	DB13861_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13861_s0.sdf