CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190050_s0 (104147)

Formula C₁₁H₁₆N₂O₄

MW 240.26

InChIKey OTTYPZNDIYXUOE-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.0216

PSA 92.34

MR 67.2394

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.4999

PM7_Total_Energy_ev -3122.39916

PM7_Electronic_Energy_ev -20597.43871

PM7_Dipole_Debye 3.7703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 252.4

PM7_COSMO_Volue_cubic_ang 285.58

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -5.5995

PM7_Electronigativity_ev 5.5995

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 3.221452815164903

OPENEYE_Name 5-ethyl-5-[(1~{R})-1-methyl-3-oxo-butyl]hexahydropyrimidine-2,4,6-trione

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

Canonical_SMILES CCC1([C@@H](CC(=O)C)C)C(=O)NC(=O)NC1=O

InChI 1/C11H16N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6H,4-5H2,1-3H3,(H2,12,13,15,16,17)/f/h12-13H

InChI_3D 1S/C11H16N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6H,4-5H2,1-3H3,(H2,12,13,15,16,17)/t6-/m1/s1

AuxInfo 1/1/N:7,8,6,10,9,11,4,1,2,3,5,12,13,17,14,15,16/E:(8,9)(12,13)(15,16)/F:m/E:m/rA:33cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s4;s5s7;s5s8s9;s1s3;s2s3;d1;d2;d3;d4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.6936,.6478,0;;-4.3357,-.1189,0;-.9358,-2.5859,0;-1.8964,-.6827,0;-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;-4.0365,1.5872,0;-4.719,.2022,0;-3.9524,-.4399,0;-4.6567,-.5022,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI190050_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.sdf

Formula	C₁₁H₁₆N₂O₄
MW	240.26
InChIKey	OTTYPZNDIYXUOE-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.0216
PSA	92.34
MR	67.2394
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.4999
PM7_Total_Energy_ev	-3122.39916
PM7_Electronic_Energy_ev	-20597.43871
PM7_Dipole_Debye	3.7703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	252.4
PM7_COSMO_Volue_cubic_ang	285.58
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-5.5995
PM7_Electronigativity_ev	5.5995
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	3.221452815164903
OPENEYE_Name	5-ethyl-5-[(1~{R})-1-methyl-3-oxo-butyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)C(C)CC(=O)C
Canonical_SMILES	CCC1([C@@H](CC(=O)C)C)C(=O)NC(=O)NC1=O
InChI	1/C11H16N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6H,4-5H2,1-3H3,(H2,12,13,15,16,17)/f/h12-13H
InChI_3D	1S/C11H16N2O4/c1-4-11(6(2)5-7(3)14)8(15)12-10(17)13-9(11)16/h6H,4-5H2,1-3H3,(H2,12,13,15,16,17)/t6-/m1/s1
AuxInfo	1/1/N:7,8,6,10,9,11,4,1,2,3,5,12,13,17,14,15,16/E:(8,9)(12,13)(15,16)/F:m/E:m/rA:33cCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;;;s4;s5s7;s5s8s9;s1s3;s2s3;d1;d2;d3;d4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.6936,.6478,0;;-4.3357,-.1189,0;-.9358,-2.5859,0;-1.8964,-.6827,0;-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;-4.0365,1.5872,0;-4.719,.2022,0;-3.9524,-.4399,0;-4.6567,-.5022,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI190050_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190050_s0.sdf