CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03274 (3552)

Formula C₉H₁₂N₂O₄

MW 212.2

InChIKey FDCFKLBIAIKUKB-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

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 -0.91

logP -0.7951

PSA 84.32

MR 51.9455

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.3356

PM7_Total_Energy_ev -2821.7048

PM7_Electronic_Energy_ev -16600.72581

PM7_Dipole_Debye 7.07911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 221.84

PM7_COSMO_Volue_cubic_ang 238.57

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.428

PM7_Global_Hardness_ev 4.714

PM7_Global_Softness_ev 0.21213406873143828

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.1785

PM7_Electrophilicity_ev 2.746915676707679

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

SMILES c1cn(c(=O)[nH]c1=O)C2CC(C(O2)C)O

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

InChI 1/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/f/h10H

InChI_3D 1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1

AuxInfo 1/1/N:9,1,2,5,7,6,3,8,4,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;s7s8;s6;s1;s2;s5;s5;s6;s7;s8;s9;s9;s9;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;1.2374,6.159,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;-1.5637,5.486,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;1.6421,5.8653,0;.8328,6.4527,0;1.5311,6.5637,0;2.1675,-.2506,0;-2.0609,5.4332,0;

Duplicates DB03274

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.sdf

Formula	C₉H₁₂N₂O₄
MW	212.2
InChIKey	FDCFKLBIAIKUKB-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
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	-0.91
logP	-0.7951
PSA	84.32
MR	51.9455
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.3356
PM7_Total_Energy_ev	-2821.7048
PM7_Electronic_Energy_ev	-16600.72581
PM7_Dipole_Debye	7.07911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	221.84
PM7_COSMO_Volue_cubic_ang	238.57
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.428
PM7_Global_Hardness_ev	4.714
PM7_Global_Softness_ev	0.21213406873143828
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.1785
PM7_Electrophilicity_ev	2.746915676707679
OPENEYE_Name	1-[(2~{R},4~{S},5~{R})-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]pyrimidine-2,4-dione
SMILES	c1cn(c(=O)[nH]c1=O)C2CC(C(O2)C)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1C)n1ccc(=O)[nH]c1=O
InChI	1/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/f/h10H
InChI_3D	1S/C9H12N2O4/c1-5-6(12)4-8(15-5)11-3-2-7(13)10-9(11)14/h2-3,5-6,8,12H,4H2,1H3,(H,10,13,14)/t5-,6+,8-/m1/s1
AuxInfo	1/1/N:9,1,2,5,7,6,3,8,4,10,11,15,12,13,14/F:m/rA:27cCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3s4;s2s4s8;d3;d4;s7s8;s6;s1;s2;s5;s5;s6;s7;s8;s9;s9;s9;s10;s15;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.1268,3.1561,0;-.5336,4.0712,0;.2095,4.7428,0;.8674,3.2626,0;1.2374,6.159,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;1.0794,4.2403,0;-1.5637,5.486,0;-.4327,-.2506,0;-.4337,1.2538,0;-.6023,3.0014,0;-.0223,2.6671,0;-.9666,3.8211,0;-.1625,5.0769,0;1.3646,3.2093,0;1.6421,5.8653,0;.8328,6.4527,0;1.5311,6.5637,0;2.1675,-.2506,0;-2.0609,5.4332,0;
Duplicates	DB03274
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03274.sdf