CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05511 (5477)

Formula C₁₈H₁₉IN₆O₄

MW 510.29

InChIKey HUJXGQILHAUCCV-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.41

logP 0.8721

PSA 134.42

MR 111.426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.59824

PM7_Total_Energy_ev -4987.97435

PM7_Electronic_Energy_ev -39718.12101

PM7_Dipole_Debye 3.27475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 418.01

PM7_COSMO_Volue_cubic_ang 476.1

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.6619577772385346

OPENEYE_Name (2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-~{N}-methyl-tetrahydrofuran-2-carboxamide

SMILES c1cc(cc(c1)I)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)C(=O)NC)O)O

Canonical_SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I

InChI 1/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/f/h20-21H

InChI_3D 1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,18,5,6,7,9,8,14,15,13,11,10,12,16,29,24,23,20,19,21,22,27,28,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s12;s13;s14;s15;;s7;d5s10;s5d11;d6s8;s6s10s16;s11s18;s12s17;d12;s13s16;s14;s15;s9;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s27;s28;/rC:-3.467,1.9975,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-1.7335,3.0052,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-1.3001,3.2545,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.2502,-6.652,0;-.299,-6.9606,0;-.9289,-7.2819,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates DB05511

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.sdf

Formula	C₁₈H₁₉IN₆O₄
MW	510.29
InChIKey	HUJXGQILHAUCCV-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.41
logP	0.8721
PSA	134.42
MR	111.426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.59824
PM7_Total_Energy_ev	-4987.97435
PM7_Electronic_Energy_ev	-39718.12101
PM7_Dipole_Debye	3.27475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	418.01
PM7_COSMO_Volue_cubic_ang	476.1
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.6619577772385346
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-~{N}-methyl-tetrahydrofuran-2-carboxamide
SMILES	c1cc(cc(c1)I)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)C(=O)NC)O)O
Canonical_SMILES	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I
InChI	1/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/f/h20-21H
InChI_3D	1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,18,5,6,7,9,8,14,15,13,11,10,12,16,29,24,23,20,19,21,22,27,28,25,26/F:m/rA:48cCCCCCCCCCCCCCCCCCCNNNNNNOOOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s12;s13;s14;s15;;s7;d5s10;s5d11;d6s8;s6s10s16;s11s18;s12s17;d12;s13s16;s14;s15;s9;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s23;s24;s27;s28;/rC:-3.467,1.9975,0;-2.5988,1.5012,0;-3.4685,3.0027,0;-1.7335,3.0052,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-2.6017,3.5116,0;.868,-1.515,0;;.512,-5.6468,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-.7746,-6.8063,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.466,-5.8551,0;1.1815,-6.3897,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.6032,4.5116,0;-3.8993,1.7462,0;-2.5981,1.0012,0;-3.9026,3.2508,0;-1.3001,3.2545,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-1.2502,-6.652,0;-.299,-6.9606,0;-.9289,-7.2819,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;-.8007,-5.4837,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	DB05511
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05511.sdf