CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102768_p7 (2889)

Formula C₁₀H₁₆N₃O₄

MW 242.25

InChIKey GACITEXDWPETTF-ACGIIKQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -2.2663

PSA 111.96

MR 60.8766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.32673

PM7_Total_Energy_ev -3177.99406

PM7_Electronic_Energy_ev -20840.17884

PM7_Dipole_Debye 17.93937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.277

PM7_LUMO_Energy_ev -4.209

PM7_COSMO_Area_square_ang 250.98

PM7_COSMO_Volue_cubic_ang 272.6

PM7_Electron_Affinity_ev 4.209

PM7_Ionization_Energy_ev 12.277

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -8.243

PM7_Electronigativity_ev 8.243

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 8.421795860188398

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]ammonium

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)C)[NH3+])O)C

Canonical_SMILES C[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H15N3O4/c1-4-3-13(10(16)12-8(4)15)9-7(14)6(11)5(2)17-9/h3,5-7,9,14H,11H2,1-2H3,(H,12,15,16)/p+1/fC10H16N3O4/h11-12H/q+1

InChI_3D 1S/C10H15N3O4/c1-4-3-13(10(16)12-8(4)15)9-7(14)6(11)5(2)17-9/h3,5-7,9,14H,11H2,1-2H3,(H,12,15,16)/p+1/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,10,1,2,7,5,6,3,8,4,13,11,12,17,14,15,16/F:m/rA:33cCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;s5;d3;d4;s7s8;s6;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s17;s13;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.4984,5.4098,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;.0939,5.1159,0;.9028,5.7038,0;-1.3755,3.2875,0;.2044,5.8143,0;

Duplicates CHEMBL102768_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.sdf

Formula	C₁₀H₁₆N₃O₄
MW	242.25
InChIKey	GACITEXDWPETTF-ACGIIKQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-2.2663
PSA	111.96
MR	60.8766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.32673
PM7_Total_Energy_ev	-3177.99406
PM7_Electronic_Energy_ev	-20840.17884
PM7_Dipole_Debye	17.93937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.277
PM7_LUMO_Energy_ev	-4.209
PM7_COSMO_Area_square_ang	250.98
PM7_COSMO_Volue_cubic_ang	272.6
PM7_Electron_Affinity_ev	4.209
PM7_Ionization_Energy_ev	12.277
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-8.243
PM7_Electronigativity_ev	8.243
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	8.421795860188398
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-4-hydroxy-2-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]ammonium
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)C)[NH3+])O)C
Canonical_SMILES	C[C@H]1O[C@H]([C@@H]([C@@H]1[NH3+])O)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H15N3O4/c1-4-3-13(10(16)12-8(4)15)9-7(14)6(11)5(2)17-9/h3,5-7,9,14H,11H2,1-2H3,(H,12,15,16)/p+1/fC10H16N3O4/h11-12H/q+1
InChI_3D	1S/C10H15N3O4/c1-4-3-13(10(16)12-8(4)15)9-7(14)6(11)5(2)17-9/h3,5-7,9,14H,11H2,1-2H3,(H,12,15,16)/p+1/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,10,1,2,7,5,6,3,8,4,13,11,12,17,14,15,16/F:m/rA:33cCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;s5;d3;d4;s7s8;s6;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s17;s13;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5273,3.9942,0;.6605,3.4926,0;2.2693,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;3.2973,4.7402,0;1.7348,0,0;.8674,1.5126,0;.4984,5.4098,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;-1.0042,2.9527,0;-.4337,1.2538,0;1.8991,4.3285,0;.457,3.9493,0;2.703,3.0751,0;.3701,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.8926,5.034,0;3.7019,4.4465,0;3.591,5.1449,0;2.1675,-.2506,0;.0939,5.1159,0;.9028,5.7038,0;-1.3755,3.2875,0;.2044,5.8143,0;
Duplicates	CHEMBL102768_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p7.sdf