CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3228_s0 (1128)

Formula C₁₀H₁₆N₂O₃

MW 212.25

InChIKey ZRIHAIZYIMGOAB-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 1.25

logP 1.4525

PSA 75.27

MR 62.2324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.02957

PM7_Total_Energy_ev -2704.24278

PM7_Electronic_Energy_ev -17412.07234

PM7_Dipole_Debye 2.17038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.88

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 229.18

PM7_COSMO_Volue_cubic_ang 258.38

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 10.88

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -5.7745

PM7_Electronigativity_ev 5.7745

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 3.2655812604054453

OPENEYE_Name 5-ethyl-5-[(1~{R})-1-methylpropyl]hexahydropyrimidine-2,4,6-trione

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

Canonical_SMILES CC[C@H](C1(CC)C(=O)NC(=O)NC1=O)C

InChI 1/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m1/s1

AuxInfo 1/1/N:6,5,7,9,8,10,1,2,3,4,11,12,13,14,15/E:(7,8)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s4s7s9;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-3.6936,.6478,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-2.7087,.475,0;-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;-3.78,.1553,0;-3.6073,1.1403,0;-4.1861,.7341,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI3228_s0;ChEBI3229_m1_s0_p0_t1;ChEBI3229_m1_s0_p7_t0;ChEBI3229_m1_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.sdf

Formula	C₁₀H₁₆N₂O₃
MW	212.25
InChIKey	ZRIHAIZYIMGOAB-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	1.25
logP	1.4525
PSA	75.27
MR	62.2324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.02957
PM7_Total_Energy_ev	-2704.24278
PM7_Electronic_Energy_ev	-17412.07234
PM7_Dipole_Debye	2.17038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.88
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	229.18
PM7_COSMO_Volue_cubic_ang	258.38
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	10.88
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-5.7745
PM7_Electronigativity_ev	5.7745
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	3.2655812604054453
OPENEYE_Name	5-ethyl-5-[(1~{R})-1-methylpropyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)C(C)CC
Canonical_SMILES	CC[C@H](C1(CC)C(=O)NC(=O)NC1=O)C
InChI	1/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/t6-/m1/s1
AuxInfo	1/1/N:6,5,7,9,8,10,1,2,3,4,11,12,13,14,15/E:(7,8)(11,12)(13,14)/F:m/E:m/rA:31cCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s4s7s9;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-3.6936,.6478,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-2.7087,.475,0;-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;-3.78,.1553,0;-3.6073,1.1403,0;-4.1861,.7341,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI3228_s0;ChEBI3229_m1_s0_p0_t1;ChEBI3229_m1_s0_p7_t0;ChEBI3229_m1_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3228_s0.sdf