CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13920_p7 (11697)

Formula C₁₅H₂₅N₄O₆

MW 357.39

InChIKey TVRCRTJYMVTEFS-SKQOQGTCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -1.7743

PSA 164.54

MR 88.8161

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.56562

PM7_Total_Energy_ev -4690.53704

PM7_Electronic_Energy_ev -38543.47274

PM7_Dipole_Debye 6.73405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.113

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 348.1

PM7_COSMO_Volue_cubic_ang 413.51

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 12.113

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -7.9805

PM7_Electronigativity_ev 7.9805

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 7.70579313369631

OPENEYE_Name [(1~{S})-1-[(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]oxycarbonyl-2-methyl-propyl]ammonium

SMILES c1cn(c(=O)nc1N)C2C(C(C(O2)CO)OC(=O)C(C(C)C)[NH3+])(C)O

Canonical_SMILES OC[C@H]1O[C@H]([C@]([C@@H]1OC(=O)[C@H](C(C)C)[NH3+])(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)/p+1/fC15H25N4O6/h17H,16H2/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.0636,5.6411,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;-1.0042,2.9527,0;2.8822,7.722,0;1.47,7.797,0;3.787,2.4528,0;2.8072,6.3098,0;2.1386,7.0534,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4759,5.5662,0;2.6023,1.5026,0;1.1128,5.9508,0;1.8666,2.4083,0;-.0517,5.0911,0;4.6543,1.9549,0;2.2709,4.6629,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2333,4.3987,0;2.563,3.7286,0;.3701,2.4607,0;-.8499,2.4771,0;-1.1584,3.4283,0;-1.4798,2.7984,0;3.2165,7.3502,0;2.5479,8.0938,0;3.254,8.0563,0;1.8418,8.1313,0;1.0982,7.4627,0;1.1357,8.1688,0;4.036,2.8864,0;3.5381,2.0191,0;3.179,6.6441,0;1.7668,6.7191,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.8477,5.9005,0;3.1041,5.2319,0;-.549,5.1432,0;5.0867,2.206,0;3.8102,5.1944,0;

Duplicates DB13920_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.sdf

Formula	C₁₅H₂₅N₄O₆
MW	357.39
InChIKey	TVRCRTJYMVTEFS-SKQOQGTCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-1.7743
PSA	164.54
MR	88.8161
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.56562
PM7_Total_Energy_ev	-4690.53704
PM7_Electronic_Energy_ev	-38543.47274
PM7_Dipole_Debye	6.73405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.113
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	348.1
PM7_COSMO_Volue_cubic_ang	413.51
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	12.113
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-7.9805
PM7_Electronigativity_ev	7.9805
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	7.70579313369631
OPENEYE_Name	[(1~{S})-1-[(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]oxycarbonyl-2-methyl-propyl]ammonium
SMILES	c1cn(c(=O)nc1N)C2C(C(C(O2)CO)OC(=O)C(C(C)C)[NH3+])(C)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@]([C@@H]1OC(=O)[C@H](C(C)C)[NH3+])(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)/p+1/fC15H25N4O6/h17H,16H2/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.0636,5.6411,0;1.5273,3.9942,0;2.2693,3.324,0;.8674,2.5126,0;.6605,3.4926,0;-1.0042,2.9527,0;2.8822,7.722,0;1.47,7.797,0;3.787,2.4528,0;2.8072,6.3098,0;2.1386,7.0534,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;3.4759,5.5662,0;2.6023,1.5026,0;1.1128,5.9508,0;1.8666,2.4083,0;-.0517,5.0911,0;4.6543,1.9549,0;2.2709,4.6629,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2333,4.3987,0;2.563,3.7286,0;.3701,2.4607,0;-.8499,2.4771,0;-1.1584,3.4283,0;-1.4798,2.7984,0;3.2165,7.3502,0;2.5479,8.0938,0;3.254,8.0563,0;1.8418,8.1313,0;1.0982,7.4627,0;1.1357,8.1688,0;4.036,2.8864,0;3.5381,2.0191,0;3.179,6.6441,0;1.7668,6.7191,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.8477,5.9005,0;3.1041,5.2319,0;-.549,5.1432,0;5.0867,2.206,0;3.8102,5.1944,0;
Duplicates	DB13920_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13920_p7.sdf