CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00426 (427)

Formula C₁₄H₁₉N₅O₄

MW 321.34

InChIKey GGXKWVWZWMLJEH-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 1.1222

PSA 122.22

MR 82.0154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.35795

PM7_Total_Energy_ev -4088.18853

PM7_Electronic_Energy_ev -30140.30693

PM7_Dipole_Debye 3.54979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 341.01

PM7_COSMO_Volue_cubic_ang 382.24

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.839623002523129

OPENEYE_Name [2-(acetoxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate

SMILES c1c2c(nc(n1)N)n(cn2)CCC(COC(=O)C)COC(=O)C

Canonical_SMILES CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C

InChI 1/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)/f/h15H2

InChI_3D 1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)

AuxInfo 1/1/N:8,9,10,11,1,12,13,2,6,7,14,3,4,5,19,15,16,17,18,20,21,22,23/E:(1,2)(6,7)(9,10)(20,21)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;s6;s7;;s10;;;s10s12s13;s1d5;d2s3;d4s5;s2s4s11;s5;d6;d7;s6s12;s7s13;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;.1075,-4.6283,0;5.398,-4.7307,0;-.8436,-4.9373,0;6.349,-4.4218,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.7527,-4.6795,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3154,-3.6502,0;5.19,-5.7089,0;.8506,-5.2975,0;4.6549,-4.0616,0;0,.5,0;2.9178,-1.0115,0;-.9981,-4.4617,0;-.6891,-5.4128,0;-1.3192,-5.0917,0;6.5035,-4.8973,0;6.1946,-3.9462,0;6.8246,-4.2673,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.6472,-4.513,0;1.9561,-5.464,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB00426

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.sdf

Formula	C₁₄H₁₉N₅O₄
MW	321.34
InChIKey	GGXKWVWZWMLJEH-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	1.1222
PSA	122.22
MR	82.0154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.35795
PM7_Total_Energy_ev	-4088.18853
PM7_Electronic_Energy_ev	-30140.30693
PM7_Dipole_Debye	3.54979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	341.01
PM7_COSMO_Volue_cubic_ang	382.24
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.839623002523129
OPENEYE_Name	[2-(acetoxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
SMILES	c1c2c(nc(n1)N)n(cn2)CCC(COC(=O)C)COC(=O)C
Canonical_SMILES	CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C
InChI	1/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)/f/h15H2
InChI_3D	1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
AuxInfo	1/1/N:8,9,10,11,1,12,13,2,6,7,14,3,4,5,19,15,16,17,18,20,21,22,23/E:(1,2)(6,7)(9,10)(20,21)(22,23)/F:m/E:m/rA:42nCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;;;;s6;s7;;s10;;;s10s12s13;s1d5;d2s3;d4s5;s2s4s11;s5;d6;d7;s6s12;s7s13;s1;s2;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s19;s19;/rC:;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;.1075,-4.6283,0;5.398,-4.7307,0;-.8436,-4.9373,0;6.349,-4.4218,0;2.4437,-3.7284,0;2.1348,-2.7774,0;1.8016,-4.9885,0;3.7038,-4.3705,0;2.7527,-4.6795,0;-.868,-.5079,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3154,-3.6502,0;5.19,-5.7089,0;.8506,-5.2975,0;4.6549,-4.0616,0;0,.5,0;2.9178,-1.0115,0;-.9981,-4.4617,0;-.6891,-5.4128,0;-1.3192,-5.0917,0;6.5035,-4.8973,0;6.1946,-3.9462,0;6.8246,-4.2673,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.6472,-4.513,0;1.9561,-5.464,0;3.8583,-4.8461,0;3.5493,-3.895,0;2.9072,-5.1551,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB00426
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00426.sdf