CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102768_p0 (2888)

Formula C₁₀H₁₅N₃O₄

MW 241.25

InChIKey GACITEXDWPETTF-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -0.8492

PSA 110.34

MR 59.6189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.10916

PM7_Total_Energy_ev -3171.30355

PM7_Electronic_Energy_ev -20543.76988

PM7_Dipole_Debye 4.35651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 251.44

PM7_COSMO_Volue_cubic_ang 276.69

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 9.187

PM7_Global_Hardness_ev 4.5935

PM7_Global_Softness_ev 0.21769892239033417

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.148375

PM7_Electrophilicity_ev 2.7578232556873843

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-4-amino-3-hydroxy-5-methyl-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

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

Canonical_SMILES C[C@H]1O[C@H]([C@@H]([C@@H]1N)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)/f/h12H

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)/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:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/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;/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;.0011,5.3575,0;.7017,5.8666,0;-1.3755,3.2875,0;

Duplicates CHEMBL102768_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.sdf

Formula	C₁₀H₁₅N₃O₄
MW	241.25
InChIKey	GACITEXDWPETTF-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-0.8492
PSA	110.34
MR	59.6189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.10916
PM7_Total_Energy_ev	-3171.30355
PM7_Electronic_Energy_ev	-20543.76988
PM7_Dipole_Debye	4.35651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	251.44
PM7_COSMO_Volue_cubic_ang	276.69
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	9.187
PM7_Global_Hardness_ev	4.5935
PM7_Global_Softness_ev	0.21769892239033417
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.148375
PM7_Electrophilicity_ev	2.7578232556873843
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-4-amino-3-hydroxy-5-methyl-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)C)N)O)C
Canonical_SMILES	C[C@H]1O[C@H]([C@@H]([C@@H]1N)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)/f/h12H
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)/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:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/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;/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;.0011,5.3575,0;.7017,5.8666,0;-1.3755,3.2875,0;
Duplicates	CHEMBL102768_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102768_p0.sdf