CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12407_s0 (10168)

Formula C₂₀H₂₈I₃N₃O₉

MW 835.17

InChIKey YLPBXIKWXNRACS-LQFNOIFHNA-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 2

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.97

logP -1.0369

PSA 191.1

MR 150.514

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.08894

PM7_Total_Energy_ev -6720.82316

PM7_Electronic_Energy_ev -61224.87364

PM7_Dipole_Debye 6.82218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 495.09

PM7_COSMO_Volue_cubic_ang 660.25

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 3.6648986195286195

OPENEYE_Name ~{N}1-[(2~{S})-2,3-dihydroxypropyl]-~{N}3-[(2~{R})-2,3-dihydroxypropyl]-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide

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

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

InChI 1/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)/f/h24H

InChI_3D 1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)/t10-,11+

AuxInfo 1/1/N:10,11,12,13,14,15,16,17,18,19,20,1,2,4,5,6,3,9,7,8,33,34,35,21,22,23,27,28,29,30,31,32,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(34,35)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;;;;;;s9s14s15;s12s16;s13s17;s3s9;s7s10s12;s8s11s13;d7;d8;d9;s14;s15;s16;s17;s19;s20;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;s27;s28;s29;s30;s31;s32;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1.75,0;-2.3856,2.3732,0;1.7379,3.0001,0;1.7321,-1.75,0;-3.2472,.8707,0;.866,-3.25,0;-4.1177,2.3681,0;2.108,4.3651,0;3.1029,2.6301,0;.866,-5.25,0;-5.8527,3.363,0;2.6054,3.4976,0;.866,-4.25,0;-4.9852,2.8656,0;1.735,2.0001,0;.866,-2.25,0;-3.2502,1.8707,0;-.866,-2.25,0;-2.3886,3.3732,0;.8734,3.5027,0;1.6106,5.2326,0;3.6003,1.7626,0;.866,-6.25,0;-6.7202,3.8604,0;1.866,-4.25,0;-5.4826,1.9981,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.7472,.8722,0;-3.2457,.3707,0;-3.7472,.8692,0;.366,-3.25,0;1.366,-3.25,0;-3.8689,2.8019,0;-4.3664,1.9344,0;1.6743,4.1164,0;2.5417,4.6138,0;3.5366,2.8788,0;2.6691,2.3814,0;1.366,-5.25,0;.366,-5.25,0;-6.1014,2.9293,0;-5.6039,3.7967,0;3.0392,3.7463,0;.366,-4.25,0;-4.7364,3.2993,0;2.1673,1.7489,0;1.1106,5.2341,0;4.1003,1.7611,0;1.299,-6.5,0;-7.1524,3.6092,0;2.116,-3.817,0;-5.2313,1.5658,0;

Duplicates DB12407_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.sdf

Formula	C₂₀H₂₈I₃N₃O₉
MW	835.17
InChIKey	YLPBXIKWXNRACS-LQFNOIFHNA-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	2
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.97
logP	-1.0369
PSA	191.1
MR	150.514
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.08894
PM7_Total_Energy_ev	-6720.82316
PM7_Electronic_Energy_ev	-61224.87364
PM7_Dipole_Debye	6.82218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	495.09
PM7_COSMO_Volue_cubic_ang	660.25
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	3.6648986195286195
OPENEYE_Name	~{N}1-[(2~{S})-2,3-dihydroxypropyl]-~{N}3-[(2~{R})-2,3-dihydroxypropyl]-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodo-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I)C(=O)N(C)CC(CO)O
Canonical_SMILES	OCC(C(=O)Nc1c(I)c(C(=O)N(C[C@H](CO)O)C)c(c(c1I)C(=O)N(C[C@@H](CO)O)C)I)CO
InChI	1/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)/f/h24H
InChI_3D	1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)/t10-,11+
AuxInfo	1/1/N:10,11,12,13,14,15,16,17,18,19,20,1,2,4,5,6,3,9,7,8,33,34,35,21,22,23,27,28,29,30,31,32,26,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)(19,20)(22,23)(25,26)(27,28)(29,30)(31,32)(34,35)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;;;;;;;;s9s14s15;s12s16;s13s17;s3s9;s7s10s12;s8s11s13;d7;d8;d9;s14;s15;s16;s17;s19;s20;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;s27;s28;s29;s30;s31;s32;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1.75,0;-2.3856,2.3732,0;1.7379,3.0001,0;1.7321,-1.75,0;-3.2472,.8707,0;.866,-3.25,0;-4.1177,2.3681,0;2.108,4.3651,0;3.1029,2.6301,0;.866,-5.25,0;-5.8527,3.363,0;2.6054,3.4976,0;.866,-4.25,0;-4.9852,2.8656,0;1.735,2.0001,0;.866,-2.25,0;-3.2502,1.8707,0;-.866,-2.25,0;-2.3886,3.3732,0;.8734,3.5027,0;1.6106,5.2326,0;3.6003,1.7626,0;.866,-6.25,0;-6.7202,3.8604,0;1.866,-4.25,0;-5.4826,1.9981,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;-2.7472,.8722,0;-3.2457,.3707,0;-3.7472,.8692,0;.366,-3.25,0;1.366,-3.25,0;-3.8689,2.8019,0;-4.3664,1.9344,0;1.6743,4.1164,0;2.5417,4.6138,0;3.5366,2.8788,0;2.6691,2.3814,0;1.366,-5.25,0;.366,-5.25,0;-6.1014,2.9293,0;-5.6039,3.7967,0;3.0392,3.7463,0;.366,-4.25,0;-4.7364,3.2993,0;2.1673,1.7489,0;1.1106,5.2341,0;4.1003,1.7611,0;1.299,-6.5,0;-7.1524,3.6092,0;2.116,-3.817,0;-5.2313,1.5658,0;
Duplicates	DB12407_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12407_s0.sdf