CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103356_p0 (3461)

Formula C₁₀H₁₅N₃O₄

MW 241.25

InChIKey ADVCGXWUUOVPPB-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 3

Unbranched_Chain 2

Chiral_Centers 3

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 -1.56

logP -0.8476

PSA 110.34

MR 59.6189

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.00302

PM7_Total_Energy_ev -3171.1577

PM7_Electronic_Energy_ev -20420.73069

PM7_Dipole_Debye 4.25627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 250.6

PM7_COSMO_Volue_cubic_ang 275.81

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.5884573011734027

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

SMILES c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)N)C

Canonical_SMILES OC[C@H]1O[C@H](C[C@@H]1N)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/f/h12H

InChI_3D 1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

AuxInfo 1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,15,16/F:m/rA:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;s6;d3;d4;s7s8;s10;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s13;s13;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;3.7868,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.8191,5.1667,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;4.654,1.9554,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.5378,2.0196,0;4.0357,2.8869,0;2.1675,-.2506,0;3.2951,5.0137,0;2.7137,5.6555,0;4.6553,1.4554,0;

Duplicates CHEMBL103356_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.sdf

Formula	C₁₀H₁₅N₃O₄
MW	241.25
InChIKey	ADVCGXWUUOVPPB-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	3
Unbranched_Chain	2
Chiral_Centers	3
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	-1.56
logP	-0.8476
PSA	110.34
MR	59.6189
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.00302
PM7_Total_Energy_ev	-3171.1577
PM7_Electronic_Energy_ev	-20420.73069
PM7_Dipole_Debye	4.25627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	250.6
PM7_COSMO_Volue_cubic_ang	275.81
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.5884573011734027
OPENEYE_Name	1-[(2~{R},4~{S},5~{S})-4-amino-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2CC(C(O2)CO)N)C
Canonical_SMILES	OC[C@H]1O[C@H](C[C@@H]1N)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/f/h12H
InChI_3D	1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
AuxInfo	1/1/N:9,5,1,10,2,6,7,8,3,4,13,11,12,17,14,15,16/F:m/rA:32cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s5;s2;s7;s3s4;s1s4s8;s6;d3;d4;s7s8;s10;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s13;s13;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;-.8653,-.5012,0;3.7868,2.4533,0;1.7348,0,0;.8674,1.5126,0;2.8191,5.1667,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;4.654,1.9554,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.5378,2.0196,0;4.0357,2.8869,0;2.1675,-.2506,0;3.2951,5.0137,0;2.7137,5.6555,0;4.6553,1.4554,0;
Duplicates	CHEMBL103356_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103356_p0.sdf