CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101699 (1827)

Formula C₁₂H₁₈N₂O₆

MW 286.28

InChIKey GHFWPUWAIPIVHC-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP -1.6816

PSA 124.78

MR 68.7281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.77451

PM7_Total_Energy_ev -3861.78347

PM7_Electronic_Energy_ev -27157.27076

PM7_Dipole_Debye 4.78834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 282.36

PM7_COSMO_Volue_cubic_ang 322.49

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 9.435

PM7_Global_Hardness_ev 4.7175

PM7_Global_Softness_ev 0.21197668256491786

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.179375

PM7_Electrophilicity_ev 2.9800218600953894

OPENEYE_Name 1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-propyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione

SMILES c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)(CCC)O)O

Canonical_SMILES CCC[C@@]1(O)[C@@H](CO)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O

InChI 1/C12H18N2O6/c1-2-4-12(19)7(6-15)20-10(9(12)17)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,2,4,6H2,1H3,(H,13,16,18)/f/h13H

InChI_3D 1S/C12H18N2O6/c1-2-4-12(19)7(6-15)20-10(9(12)17)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,2,4,6H2,1H3,(H,13,16,18)/t7-,9+,10-,12-/m1/s1

AuxInfo 1/1/N:9,12,1,11,2,10,6,3,5,7,4,8,13,14,20,15,18,16,19,17/F:m/rA:38cCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s5s6;;s6;s8;s9s11;s3s4;s2s4s7;d3;d4;s6s7;s5;s8;s10;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;2.269,3.3245,0;.8674,2.5126,0;1.5222,3.9918,0;4.3013,6.5095,0;3.7868,2.4533,0;2.8191,5.1667,0;3.5602,5.8381,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;-.0599,5.0869,0;.9326,4.7995,0;4.654,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;.1805,3.3338,0;2.5616,3.7299,0;.3702,2.4593,0;4.637,6.1389,0;3.9656,6.8801,0;4.6719,6.8452,0;3.5378,2.0196,0;4.0357,2.8869,0;3.1548,4.7962,0;2.4834,5.5373,0;3.2245,6.2087,0;3.8959,5.4676,0;2.1675,-.2506,0;-.5573,5.138,0;1.1349,5.2567,0;4.6553,1.4554,0;

Duplicates CHEMBL101699

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.sdf

Formula	C₁₂H₁₈N₂O₆
MW	286.28
InChIKey	GHFWPUWAIPIVHC-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	-1.6816
PSA	124.78
MR	68.7281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.77451
PM7_Total_Energy_ev	-3861.78347
PM7_Electronic_Energy_ev	-27157.27076
PM7_Dipole_Debye	4.78834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	282.36
PM7_COSMO_Volue_cubic_ang	322.49
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	9.435
PM7_Global_Hardness_ev	4.7175
PM7_Global_Softness_ev	0.21197668256491786
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.179375
PM7_Electrophilicity_ev	2.9800218600953894
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)-4-propyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)(CCC)O)O
Canonical_SMILES	CCC[C@@]1(O)[C@@H](CO)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI	1/C12H18N2O6/c1-2-4-12(19)7(6-15)20-10(9(12)17)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,2,4,6H2,1H3,(H,13,16,18)/f/h13H
InChI_3D	1S/C12H18N2O6/c1-2-4-12(19)7(6-15)20-10(9(12)17)14-5-3-8(16)13-11(14)18/h3,5,7,9-10,15,17,19H,2,4,6H2,1H3,(H,13,16,18)/t7-,9+,10-,12-/m1/s1
AuxInfo	1/1/N:9,12,1,11,2,10,6,3,5,7,4,8,13,14,20,15,18,16,19,17/F:m/rA:38cCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s5s6;;s6;s8;s9s11;s3s4;s2s4s7;d3;d4;s6s7;s5;s8;s10;s1;s2;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.6555,3.4898,0;2.269,3.3245,0;.8674,2.5126,0;1.5222,3.9918,0;4.3013,6.5095,0;3.7868,2.4533,0;2.8191,5.1667,0;3.5602,5.8381,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;-.0599,5.0869,0;.9326,4.7995,0;4.654,1.9554,0;-.4327,-.2506,0;-.4337,1.2538,0;.1805,3.3338,0;2.5616,3.7299,0;.3702,2.4593,0;4.637,6.1389,0;3.9656,6.8801,0;4.6719,6.8452,0;3.5378,2.0196,0;4.0357,2.8869,0;3.1548,4.7962,0;2.4834,5.5373,0;3.2245,6.2087,0;3.8959,5.4676,0;2.1675,-.2506,0;-.5573,5.138,0;1.1349,5.2567,0;4.6553,1.4554,0;
Duplicates	CHEMBL101699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101699.sdf