CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01353 (1544)

Formula C₁₀H₁₆N₂O₃

MW 212.25

InChIKey STDBAQMTJLUMFW-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.5966

PSA 75.27

MR 62.2324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.63126

PM7_Total_Energy_ev -2704.36899

PM7_Electronic_Energy_ev -17017.9552

PM7_Dipole_Debye 1.72622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.924

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 238.95

PM7_COSMO_Volue_cubic_ang 260.14

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 10.924

PM7_Energy_Gap_ev 10.246

PM7_Global_Hardness_ev 5.123

PM7_Global_Softness_ev 0.19519812609798945

PM7_Chemical_Potential_ev -5.801

PM7_Electronigativity_ev 5.801

PM7_Back_Donation_Energy_ev -1.28075

PM7_Electrophilicity_ev 3.284364727698614

OPENEYE_Name 5-butyl-5-ethyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)NC(=O)N1)(CC)CCCC

Canonical_SMILES CCCCC1(CC)C(=O)NC(=O)NC1=O

InChI 1/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:6,5,9,7,10,8,1,2,3,4,11,12,13,14,15/E:(7,8)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s4s5;s4;s6;s8s9;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7822,1.5032,0;-.5955,-1.6456,0;-.985,.1727,0;-2.9549,.5182,0;-1.9699,.3455,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-3.2746,1.5896,0;-2.2897,1.4168,0;-2.6958,1.9957,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-3.0413,.0257,0;-3.4474,.6046,0;-2.0563,-.147,0;-1.8836,.838,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB01353

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.sdf

Formula	C₁₀H₁₆N₂O₃
MW	212.25
InChIKey	STDBAQMTJLUMFW-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.5966
PSA	75.27
MR	62.2324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.63126
PM7_Total_Energy_ev	-2704.36899
PM7_Electronic_Energy_ev	-17017.9552
PM7_Dipole_Debye	1.72622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.924
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	238.95
PM7_COSMO_Volue_cubic_ang	260.14
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	10.924
PM7_Energy_Gap_ev	10.246
PM7_Global_Hardness_ev	5.123
PM7_Global_Softness_ev	0.19519812609798945
PM7_Chemical_Potential_ev	-5.801
PM7_Electronigativity_ev	5.801
PM7_Back_Donation_Energy_ev	-1.28075
PM7_Electrophilicity_ev	3.284364727698614
OPENEYE_Name	5-butyl-5-ethyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)CCCC
Canonical_SMILES	CCCCC1(CC)C(=O)NC(=O)NC1=O
InChI	1/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:6,5,9,7,10,8,1,2,3,4,11,12,13,14,15/E:(7,8)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;;;s4s5;s4;s6;s8s9;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7822,1.5032,0;-.5955,-1.6456,0;-.985,.1727,0;-2.9549,.5182,0;-1.9699,.3455,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-3.2746,1.5896,0;-2.2897,1.4168,0;-2.6958,1.9957,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-3.0413,.0257,0;-3.4474,.6046,0;-2.0563,-.147,0;-1.8836,.838,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB01353
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01353.sdf