CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13920_p0 (11696)

Formula C₁₅H₂₄N₄O₆

MW 356.38

InChIKey TVRCRTJYMVTEFS-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -0.3572

PSA 162.92

MR 87.5584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.29825

PM7_Total_Energy_ev -4683.33848

PM7_Electronic_Energy_ev -37864.59128

PM7_Dipole_Debye 7.49181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 351.98

PM7_COSMO_Volue_cubic_ang 417.45

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 9.319

PM7_Global_Hardness_ev 4.6595

PM7_Global_Softness_ev 0.21461530207103766

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.164875

PM7_Electrophilicity_ev 2.761053358729477

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

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)OC(=O)C(C(C)C)N)(C)O

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

InChI 1/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/f/h16H2

InChI_3D 1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1

AuxInfo 1/1/N:11,12,10,1,2,13,15,7,3,14,6,5,8,4,9,18,19,16,17,24,21,20,23,22,25/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;s6s8;s9;;;s7;s5;s11s12s14;d3s4;s2s4s8;s3;s14;d4;d5;s7s8;s9;s13;s5s6;s1;s2;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s23;s24;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.9049,6.3234,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;-1.0042,2.9527,0;-1.0798,7.3533,0;-.8589,8.7502,0;3.787,2.4528,0;.317,7.1323,0;-.2709,7.9413,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;1.1259,7.7203,0;2.6023,1.5026,0;1.8994,6.4282,0;1.8666,2.4083,0;.2535,4.406,0;4.6543,1.9549,0;.4984,5.4098,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;2.563,3.7286,0;.3701,2.4607,0;-.8499,2.4771,0;-1.1584,3.4283,0;-1.4798,2.7984,0;-.7859,6.9489,0;-1.3738,7.7578,0;-1.4843,7.0593,0;-.4544,9.0441,0;-1.2633,8.4562,0;-1.1528,9.1546,0;4.036,2.8864,0;3.5381,2.0191,0;-.0874,6.8384,0;.1335,8.2352,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.5827,7.517,0;1.0736,8.2175,0;-.2438,4.4581,0;5.0867,2.206,0;

Duplicates DB13920_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.sdf

Formula	C₁₅H₂₄N₄O₆
MW	356.38
InChIKey	TVRCRTJYMVTEFS-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-0.3572
PSA	162.92
MR	87.5584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.29825
PM7_Total_Energy_ev	-4683.33848
PM7_Electronic_Energy_ev	-37864.59128
PM7_Dipole_Debye	7.49181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	351.98
PM7_COSMO_Volue_cubic_ang	417.45
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	9.319
PM7_Global_Hardness_ev	4.6595
PM7_Global_Softness_ev	0.21461530207103766
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.164875
PM7_Electrophilicity_ev	2.761053358729477
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyl-tetrahydrofuran-3-yl] (2~{S})-2-amino-3-methyl-butanoate
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)OC(=O)C(C(C)C)N)(C)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@]([C@@H]1OC(=O)[C@H](C(C)C)N)(C)O)n1ccc(nc1=O)N
InChI	1/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/f/h16H2
InChI_3D	1S/C15H24N4O6/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22)/t8-,10+,11-,13-,15-/m1/s1
AuxInfo	1/1/N:11,12,10,1,2,13,15,7,3,14,6,5,8,4,9,18,19,16,17,24,21,20,23,22,25/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;;s6s8;s9;;;s7;s5;s11s12s14;d3s4;s2s4s8;s3;s14;d4;d5;s7s8;s9;s13;s5s6;s1;s2;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s23;s24;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.9049,6.3234,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;-1.0042,2.9527,0;-1.0798,7.3533,0;-.8589,8.7502,0;3.787,2.4528,0;.317,7.1323,0;-.2709,7.9413,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;1.1259,7.7203,0;2.6023,1.5026,0;1.8994,6.4282,0;1.8666,2.4083,0;.2535,4.406,0;4.6543,1.9549,0;.4984,5.4098,0;-.4327,-.2506,0;-.4337,1.2538,0;1.8991,4.3285,0;2.563,3.7286,0;.3701,2.4607,0;-.8499,2.4771,0;-1.1584,3.4283,0;-1.4798,2.7984,0;-.7859,6.9489,0;-1.3738,7.7578,0;-1.4843,7.0593,0;-.4544,9.0441,0;-1.2633,8.4562,0;-1.1528,9.1546,0;4.036,2.8864,0;3.5381,2.0191,0;-.0874,6.8384,0;.1335,8.2352,0;.4344,-1.7476,0;1.3004,-1.7476,0;1.5827,7.517,0;1.0736,8.2175,0;-.2438,4.4581,0;5.0867,2.206,0;
Duplicates	DB13920_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p0.sdf