CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01483 (1680)

Formula C₈H₁₂N₂O₃

MW 184.19

InChIKey FTOAOBMCPZCFFF-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

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 0.5

logP 0.8164

PSA 75.27

MR 52.6184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.62959

PM7_Total_Energy_ev -2404.46772

PM7_Electronic_Energy_ev -13787.39656

PM7_Dipole_Debye 1.74761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.936

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 199.05

PM7_COSMO_Volue_cubic_ang 216.35

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 10.936

PM7_Energy_Gap_ev 10.253

PM7_Global_Hardness_ev 5.1265

PM7_Global_Softness_ev 0.19506485906563933

PM7_Chemical_Potential_ev -5.8095

PM7_Electronigativity_ev 5.8095

PM7_Back_Donation_Energy_ev -1.281625

PM7_Electrophilicity_ev 3.2917478055203353

OPENEYE_Name 5,5-diethylhexahydropyrimidine-2,4,6-trione

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

Canonical_SMILES CCC1(CC)C(=O)NC(=O)NC1=O

InChI 1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H

InChI_3D 1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1s2;;;s4s5;s4s6;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7087,.475,0;-.5955,-1.6456,0;-1.7237,.3023,0;.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;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB01483

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.sdf

Formula	C₈H₁₂N₂O₃
MW	184.19
InChIKey	FTOAOBMCPZCFFF-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
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	0.5
logP	0.8164
PSA	75.27
MR	52.6184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.62959
PM7_Total_Energy_ev	-2404.46772
PM7_Electronic_Energy_ev	-13787.39656
PM7_Dipole_Debye	1.74761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.936
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	199.05
PM7_COSMO_Volue_cubic_ang	216.35
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	10.936
PM7_Energy_Gap_ev	10.253
PM7_Global_Hardness_ev	5.1265
PM7_Global_Softness_ev	0.19506485906563933
PM7_Chemical_Potential_ev	-5.8095
PM7_Electronigativity_ev	5.8095
PM7_Back_Donation_Energy_ev	-1.281625
PM7_Electrophilicity_ev	3.2917478055203353
OPENEYE_Name	5,5-diethylhexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)CC
Canonical_SMILES	CCC1(CC)C(=O)NC(=O)NC1=O
InChI	1/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H
InChI_3D	1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,11,12,13/E:(1,2)(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:25nCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;s1s2;;;s4s5;s4s6;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-2.7087,.475,0;-.5955,-1.6456,0;-1.7237,.3023,0;.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;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB01483
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01483.sdf