CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12074 (9809)

Formula C₁₂H₁₂N₂O₄

MW 248.24

InChIKey OSYWBJSVKUFFSU-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.7057

PSA 84.32

MR 64.2515

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.21752

PM7_Total_Energy_ev -3187.59824

PM7_Electronic_Energy_ev -20002.19561

PM7_Dipole_Debye 5.00685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 266.26

PM7_COSMO_Volue_cubic_ang 288.49

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.674167254859377

OPENEYE_Name 1-[(2~{R},5~{R})-5-ethynyl-5-(hydroxymethyl)-2~{H}-furan-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES C#CC1(C=CC(O1)n2cc(c(=O)[nH]c2=O)C)CO

Canonical_SMILES Cc1cn([C@@H]2O[C@@](C=C2)(CO)C#C)c(=O)[nH]c1=O

InChI 1/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/f/h13H

InChI_3D 1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1

AuxInfo 1/1/N:1,11,2,3,4,5,12,6,9,7,8,10,13,14,18,15,16,17/F:m/rA:30cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:t1;;d3;;d5;s6;;s3;s2s4;s6;s10;s7s8;s5s8s9;d7;d8;s9s10;s12;s1;s3;s4;s5;s9;s11;s11;s11;s12;s12;s13;s18;/rC:4.0036,2.3288,0;3.1363,2.8267,0;.6555,3.4898,0;1.5222,3.9918,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.269,3.3245,0;-.8653,-.5012,0;3.2932,4.7435,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;3.8784,5.5544,0;4.4372,2.0799,0;.1982,3.692,0;1.5731,4.4892,0;-.4337,1.2538,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.6986,4.4509,0;2.8877,5.0361,0;2.1675,-.2506,0;4.3758,5.5037,0;

Duplicates DB12074

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.sdf

Formula	C₁₂H₁₂N₂O₄
MW	248.24
InChIKey	OSYWBJSVKUFFSU-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.7057
PSA	84.32
MR	64.2515
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.21752
PM7_Total_Energy_ev	-3187.59824
PM7_Electronic_Energy_ev	-20002.19561
PM7_Dipole_Debye	5.00685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	266.26
PM7_COSMO_Volue_cubic_ang	288.49
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.674167254859377
OPENEYE_Name	1-[(2~{R},5~{R})-5-ethynyl-5-(hydroxymethyl)-2~{H}-furan-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	C#CC1(C=CC(O1)n2cc(c(=O)[nH]c2=O)C)CO
Canonical_SMILES	Cc1cn([C@@H]2O[C@@](C=C2)(CO)C#C)c(=O)[nH]c1=O
InChI	1/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/f/h13H
InChI_3D	1S/C12H12N2O4/c1-3-12(7-15)5-4-9(18-12)14-6-8(2)10(16)13-11(14)17/h1,4-6,9,15H,7H2,2H3,(H,13,16,17)/t9-,12+/m1/s1
AuxInfo	1/1/N:1,11,2,3,4,5,12,6,9,7,8,10,13,14,18,15,16,17/F:m/rA:30cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:t1;;d3;;d5;s6;;s3;s2s4;s6;s10;s7s8;s5s8s9;d7;d8;s9s10;s12;s1;s3;s4;s5;s9;s11;s11;s11;s12;s12;s13;s18;/rC:4.0036,2.3288,0;3.1363,2.8267,0;.6555,3.4898,0;1.5222,3.9918,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,2.5126,0;2.269,3.3245,0;-.8653,-.5012,0;3.2932,4.7435,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.8621,2.406,0;3.8784,5.5544,0;4.4372,2.0799,0;.1982,3.692,0;1.5731,4.4892,0;-.4337,1.2538,0;.3702,2.4593,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;3.6986,4.4509,0;2.8877,5.0361,0;2.1675,-.2506,0;4.3758,5.5037,0;
Duplicates	DB12074
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12074.sdf