CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00649 (712)

Formula C₁₀H₁₂N₂O₄

MW 224.22

InChIKey XNKLLVCARDGLGL-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

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 -0.9

logP -0.7091

PSA 84.32

MR 56.4375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.952

PM7_Total_Energy_ev -2943.68376

PM7_Electronic_Energy_ev -17526.09304

PM7_Dipole_Debye 5.07138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 239.21

PM7_COSMO_Volue_cubic_ang 253.93

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 9.21

PM7_Global_Hardness_ev 4.605

PM7_Global_Softness_ev 0.21715526601520088

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -1.15125

PM7_Electrophilicity_ev 2.650757980456026

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

SMILES C1=CC(OC1CO)n2cc(c(=O)[nH]c2=O)C

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

InChI 1/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/f/h11H

InChI_3D 1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

AuxInfo 1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,16,13,14,15/F:m/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;s7s8;s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s16;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;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;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;3.8847,5.5495,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;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;2.1675,-.2506,0;3.6811,6.0062,0;

Duplicates DB00649

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.sdf

Formula	C₁₀H₁₂N₂O₄
MW	224.22
InChIKey	XNKLLVCARDGLGL-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
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	-0.9
logP	-0.7091
PSA	84.32
MR	56.4375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.952
PM7_Total_Energy_ev	-2943.68376
PM7_Electronic_Energy_ev	-17526.09304
PM7_Dipole_Debye	5.07138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	239.21
PM7_COSMO_Volue_cubic_ang	253.93
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	9.21
PM7_Global_Hardness_ev	4.605
PM7_Global_Softness_ev	0.21715526601520088
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-1.15125
PM7_Electrophilicity_ev	2.650757980456026
OPENEYE_Name	1-[(2~{R},5~{S})-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	C1=CC(OC1CO)n2cc(c(=O)[nH]c2=O)C
Canonical_SMILES	Cc1cn([C@@H]2O[C@@H](C=C2)CO)c(=O)[nH]c1=O
InChI	1/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/f/h11H
InChI_3D	1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
AuxInfo	1/1/N:9,1,2,3,10,4,7,8,5,6,11,12,16,13,14,15/F:m/rA:28cCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;;d3;s4;;s1;s2;s4;s7;s5s6;s3s6s8;d5;d6;s7s8;s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s16;/rC:1.5273,3.9942,0;.6605,3.4926,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;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;.8674,-1.4976,0;2.6023,1.5026,0;1.8666,2.4083,0;3.8847,5.5495,0;1.5797,4.4915,0;.2037,3.696,0;-.4337,1.2538,0;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;2.1675,-.2506,0;3.6811,6.0062,0;
Duplicates	DB00649
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00649.sdf