CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180570 (96382)

Formula C₁₂H₁₂N₂O₄

MW 248.24

InChIKey MBKHGECZFQWLRD-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.3304

PSA 95.5

MR 68.7962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.05683

PM7_Total_Energy_ev -3190.06144

PM7_Electronic_Energy_ev -20576.64071

PM7_Dipole_Debye 0.72392

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 249.6

PM7_COSMO_Volue_cubic_ang 280.01

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -5.4855

PM7_Electronigativity_ev 5.4855

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 3.2124170225258886

OPENEYE_Name 5-(2-hydroxyethyl)-5-phenyl-hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)CCO

Canonical_SMILES OCCC1(C(=O)NC(=O)NC1=O)c1ccccc1

InChI 1/C12H12N2O4/c15-7-6-12(8-4-2-1-3-5-8)9(16)13-11(18)14-10(12)17/h1-5,15H,6-7H2,(H2,13,14,16,17,18)/f/h13-14H

InChI_3D 1S/C12H12N2O4/c15-7-6-12(8-4-2-1-3-5-8)9(16)13-11(18)14-10(12)17/h1-5,15H,6-7H2,(H2,13,14,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,11,12,6,7,8,9,10,13,14,18,15,16,17/E:(2,3)(4,5)(9,10)(13,14)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;s10;s11;s7s9;s8s9;d7;d8;d9;s12;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s18;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.7237,.3023,0;-2.7087,.475,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6936,.6478,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.795,-.0174,0;-2.6223,.9675,0;.8674,2.0126,0;2.1675,-.2506,0;-4.0147,.2645,0;

Duplicates ChEBI180570

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.sdf

Formula	C₁₂H₁₂N₂O₄
MW	248.24
InChIKey	MBKHGECZFQWLRD-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.3304
PSA	95.5
MR	68.7962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.05683
PM7_Total_Energy_ev	-3190.06144
PM7_Electronic_Energy_ev	-20576.64071
PM7_Dipole_Debye	0.72392
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	249.6
PM7_COSMO_Volue_cubic_ang	280.01
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-5.4855
PM7_Electronigativity_ev	5.4855
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	3.2124170225258886
OPENEYE_Name	5-(2-hydroxyethyl)-5-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)NC2=O)CCO
Canonical_SMILES	OCCC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI	1/C12H12N2O4/c15-7-6-12(8-4-2-1-3-5-8)9(16)13-11(18)14-10(12)17/h1-5,15H,6-7H2,(H2,13,14,16,17,18)/f/h13-14H
InChI_3D	1S/C12H12N2O4/c15-7-6-12(8-4-2-1-3-5-8)9(16)13-11(18)14-10(12)17/h1-5,15H,6-7H2,(H2,13,14,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,11,12,6,7,8,9,10,13,14,18,15,16,17/E:(2,3)(4,5)(9,10)(13,14)(16,17)/F:m/E:m/rA:30nCCCCCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;s10;s11;s7s9;s8s9;d7;d8;d9;s12;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s18;/rC:-1.2796,-3.536,0;-1.9261,-2.773,0;-.2946,-3.3634,0;-1.584,-1.8278,0;.0475,-2.4182,0;-.5955,-1.6456,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.7237,.3023,0;-2.7087,.475,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.6936,.6478,0;-1.4498,-4.0061,0;-2.4182,-2.8614,0;.027,-3.7463,0;-1.9072,-1.4463,0;.54,-2.3319,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.795,-.0174,0;-2.6223,.9675,0;.8674,2.0126,0;2.1675,-.2506,0;-4.0147,.2645,0;
Duplicates	ChEBI180570
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180570.sdf