CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12606 (10378)

Formula C₁₂H₁₄N₂O₆

MW 282.25

InChIKey QLOCVMVCRJOTTM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

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 -1.5

logP -2.4805

PSA 124.78

MR 67.0111

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.28458

PM7_Total_Energy_ev -3806.11589

PM7_Electronic_Energy_ev -25238.00015

PM7_Dipole_Debye 5.32758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.637

PM7_COSMO_Area_square_ang 287.22

PM7_COSMO_Volue_cubic_ang 313.7

PM7_Electron_Affinity_ev 0.637

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 2.8569276716898653

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

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

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

InChI 1/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/f/h13H

InChI_3D 1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1

AuxInfo 1/1/N:11,2,1,3,12,4,9,7,8,5,10,6,13,14,20,18,19,15,16,17/F:m/rA:34cCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:t1;;s1d3;s4;;;s7;s7;s8;s2;s9;s5s6;s3s6s10;d5;d6;s9s10;s7;s8;s12;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s18;s19;s20;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.596,-1.5036,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.0287,-1.7542,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates DB12606

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.sdf

Formula	C₁₂H₁₄N₂O₆
MW	282.25
InChIKey	QLOCVMVCRJOTTM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
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	-1.5
logP	-2.4805
PSA	124.78
MR	67.0111
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.28458
PM7_Total_Energy_ev	-3806.11589
PM7_Electronic_Energy_ev	-25238.00015
PM7_Dipole_Debye	5.32758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.637
PM7_COSMO_Area_square_ang	287.22
PM7_COSMO_Volue_cubic_ang	313.7
PM7_Electron_Affinity_ev	0.637
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	2.8569276716898653
OPENEYE_Name	1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-prop-1-ynyl-pyrimidine-2,4-dione
SMILES	C(#CC)c1cn(c(=O)[nH]c1=O)C2C(C(C(O2)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C#CC)c(=O)[nH]c1=O
InChI	1/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/f/h13H
InChI_3D	1S/C12H14N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/t7-,8-,9+,11-/m1/s1
AuxInfo	1/1/N:11,2,1,3,12,4,9,7,8,5,10,6,13,14,20,18,19,15,16,17/F:m/rA:34cCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:t1;;s1d3;s4;;;s7;s7;s8;s2;s9;s5s6;s3s6s10;d5;d6;s9s10;s7;s8;s12;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s18;s19;s20;/rC:-.8653,-.5012,0;-1.7307,-1.0024,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.596,-1.5036,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3454,-1.9363,0;-2.8466,-1.0709,0;-3.0287,-1.7542,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	DB12606
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12606.sdf