CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00577_p0_t1 (629)

Formula C₁₃H₂₁N₆O₄

MW 325.35

InChIKey HDOVUKNUBWVHOX-PWZTVSGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.9332

PSA 152.76

MR 83.7992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.19071

PM7_Total_Energy_ev -4172.11771

PM7_Electronic_Energy_ev -33581.83449

PM7_Dipole_Debye 4.39345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.95

PM7_LUMO_Energy_ev -3.389

PM7_COSMO_Area_square_ang 300.48

PM7_COSMO_Volue_cubic_ang 375.63

PM7_Electron_Affinity_ev 3.389

PM7_Ionization_Energy_ev 11.95

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -7.6695

PM7_Electronigativity_ev 7.6695

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 6.870836380095783

OPENEYE_Name [(1~{S})-1-[2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methoxy]ethoxycarbonyl]-2-methyl-propyl]ammonium

SMILES c1nc2c(n1COCCOC(=O)C(C(C)C)[NH3+])nc([nH]c2=O)N

Canonical_SMILES CC([C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)[NH3+])C

InChI 1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/fC13H21N6O4/h14,18H,15H2/q+1

InChI_3D 1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,10,9,1,11,13,12,2,3,4,6,5,19,18,14,15,17,16,20,21,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;;s6;s7s8s12;d1s2;s3d5;s1s3s11;s4s5;s5;s12;d4;d6;s6s9;s10s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;s18;s19;s19;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.398,-4.7307,0;7.6091,-5.0639,0;6.967,-6.3239,0;3.7038,-4.3705,0;2.7527,-4.6795,0;2.1348,-2.7774,0;6.349,-4.4218,0;6.658,-5.3728,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;6.0401,-3.4707,0;0,1,0;5.19,-5.7089,0;4.6549,-4.0616,0;2.4437,-3.7284,0;2.9178,-1.0115,0;7.4546,-4.5883,0;7.7636,-5.5394,0;8.0846,-4.9094,0;7.4425,-6.1694,0;6.4914,-6.4784,0;7.1215,-6.7994,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.2772,-4.834,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;6.8246,-4.2673,0;6.1825,-5.5273,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.5156,-3.3162,0;5.5645,-3.6252,0;5.8856,-2.9952,0;

Duplicates DB00577_p0_t1;DB00577_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.sdf

Formula	C₁₃H₂₁N₆O₄
MW	325.35
InChIKey	HDOVUKNUBWVHOX-PWZTVSGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.9332
PSA	152.76
MR	83.7992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.19071
PM7_Total_Energy_ev	-4172.11771
PM7_Electronic_Energy_ev	-33581.83449
PM7_Dipole_Debye	4.39345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.95
PM7_LUMO_Energy_ev	-3.389
PM7_COSMO_Area_square_ang	300.48
PM7_COSMO_Volue_cubic_ang	375.63
PM7_Electron_Affinity_ev	3.389
PM7_Ionization_Energy_ev	11.95
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-7.6695
PM7_Electronigativity_ev	7.6695
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	6.870836380095783
OPENEYE_Name	[(1~{S})-1-[2-[(2-amino-6-oxo-1~{H}-purin-9-yl)methoxy]ethoxycarbonyl]-2-methyl-propyl]ammonium
SMILES	c1nc2c(n1COCCOC(=O)C(C(C)C)[NH3+])nc([nH]c2=O)N
Canonical_SMILES	CC([C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)[NH3+])C
InChI	1/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/fC13H21N6O4/h14,18H,15H2/q+1
InChI_3D	1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,10,9,1,11,13,12,2,3,4,6,5,19,18,14,15,17,16,20,21,23,22/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s9;;s6;s7s8s12;d1s2;s3d5;s1s3s11;s4s5;s5;s12;d4;d6;s6s9;s10s11;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s18;s18;s19;s19;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.398,-4.7307,0;7.6091,-5.0639,0;6.967,-6.3239,0;3.7038,-4.3705,0;2.7527,-4.6795,0;2.1348,-2.7774,0;6.349,-4.4218,0;6.658,-5.3728,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;6.0401,-3.4707,0;0,1,0;5.19,-5.7089,0;4.6549,-4.0616,0;2.4437,-3.7284,0;2.9178,-1.0115,0;7.4546,-4.5883,0;7.7636,-5.5394,0;8.0846,-4.9094,0;7.4425,-6.1694,0;6.4914,-6.4784,0;7.1215,-6.7994,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.2772,-4.834,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;6.8246,-4.2673,0;6.1825,-5.5273,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.5156,-3.3162,0;5.5645,-3.6252,0;5.8856,-2.9952,0;
Duplicates	DB00577_p0_t1;DB00577_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00577_p0_t1.sdf