CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06187_p0 (5695)

Formula C₁₄H₂₂N₄O₅

MW 326.35

InChIKey VFCYZPOEGWLYRM-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 0.2819

PSA 142.69

MR 81.5516

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.897

PM7_Total_Energy_ev -4238.2235

PM7_Electronic_Energy_ev -32352.31605

PM7_Dipole_Debye 7.00917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 332.2

PM7_COSMO_Volue_cubic_ang 387.62

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 9.37

PM7_Global_Hardness_ev 4.685

PM7_Global_Softness_ev 0.21344717182497333

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.17125

PM7_Electrophilicity_ev 2.5478117395944504

OPENEYE_Name [(2~{S},3~{R},5~{S})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] (2~{S})-2-amino-3-methyl-butanoate

SMILES c1cn(c(=O)nc1N)C2CC(C(O2)CO)OC(=O)C(C(C)C)N

Canonical_SMILES OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)N)n1ccc(nc1=O)N

InChI 1/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/f/h15H2

InChI_3D 1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1

AuxInfo 1/1/N:10,11,1,2,6,12,14,7,8,3,9,13,5,4,17,18,15,16,22,20,19,21,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;;;s8;s5;s10s11s13;d3s4;s2s4s9;s3;s13;d4;d5;s8s9;s12;s5s7;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s18;s18;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5581,5.3804,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;-4.5437,6.4087,0;-4.7636,5.0117,0;1.2374,6.159,0;-3.1467,6.1889,0;-3.9551,5.6003,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-2.3383,6.7775,0;2.6023,1.5026,0;-2.9639,4.4665,0;1.0794,4.2403,0;1.8248,6.9683,0;-1.5637,5.486,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;-4.9479,6.1144,0;-4.1395,6.703,0;-4.838,6.8129,0;-5.0579,5.4159,0;-4.4693,4.6074,0;-5.1678,4.7174,0;1.6421,5.8653,0;.8328,6.4527,0;-3.441,6.5931,0;-3.6608,5.196,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.391,7.2747,0;-1.8813,6.5746,0;2.3221,6.9163,0;

Duplicates DB06187_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.sdf

Formula	C₁₄H₂₂N₄O₅
MW	326.35
InChIKey	VFCYZPOEGWLYRM-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	0.2819
PSA	142.69
MR	81.5516
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.897
PM7_Total_Energy_ev	-4238.2235
PM7_Electronic_Energy_ev	-32352.31605
PM7_Dipole_Debye	7.00917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	332.2
PM7_COSMO_Volue_cubic_ang	387.62
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	9.37
PM7_Global_Hardness_ev	4.685
PM7_Global_Softness_ev	0.21344717182497333
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.17125
PM7_Electrophilicity_ev	2.5478117395944504
OPENEYE_Name	[(2~{S},3~{R},5~{S})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1cn(c(=O)nc1N)C2CC(C(O2)CO)OC(=O)C(C(C)C)N
Canonical_SMILES	OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)N)n1ccc(nc1=O)N
InChI	1/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/f/h15H2
InChI_3D	1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1
AuxInfo	1/1/N:10,11,1,2,6,12,14,7,8,3,9,13,5,4,17,18,15,16,22,20,19,21,23/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;;;s8;s5;s10s11s13;d3s4;s2s4s9;s3;s13;d4;d5;s8s9;s12;s5s7;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s18;s18;s22;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.5581,5.3804,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;-4.5437,6.4087,0;-4.7636,5.0117,0;1.2374,6.159,0;-3.1467,6.1889,0;-3.9551,5.6003,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;-2.3383,6.7775,0;2.6023,1.5026,0;-2.9639,4.4665,0;1.0794,4.2403,0;1.8248,6.9683,0;-1.5637,5.486,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;-4.9479,6.1144,0;-4.1395,6.703,0;-4.838,6.8129,0;-5.0579,5.4159,0;-4.4693,4.6074,0;-5.1678,4.7174,0;1.6421,5.8653,0;.8328,6.4527,0;-3.441,6.5931,0;-3.6608,5.196,0;.4344,-1.7476,0;1.3004,-1.7476,0;-2.391,7.2747,0;-1.8813,6.5746,0;2.3221,6.9163,0;
Duplicates	DB06187_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p0.sdf