CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190034 (104130)

Formula C₈H₁₂N₂O₄

MW 200.19

InChIKey YMTYASPTCHULMT-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

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 -0.89

logP -0.2112

PSA 95.5

MR 53.7802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.43249

PM7_Total_Energy_ev -2699.56087

PM7_Electronic_Energy_ev -15567.15013

PM7_Dipole_Debye 2.1611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.95

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 209.81

PM7_COSMO_Volue_cubic_ang 227.33

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 10.95

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -5.8765

PM7_Electronigativity_ev 5.8765

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 3.403296762589928

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

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

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

InChI 1/C8H12N2O4/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)/f/h9-10H

InChI_3D 1S/C8H12N2O4/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,14,11,12,13/E:(5,6)(9,10)(12,13)/F:m/E:m/rA:26nCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;s1s2;;s4s5;s4;s7;s1s3;s2s3;d1;d2;d3;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;-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;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-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 ChEBI190034

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.sdf

Formula	C₈H₁₂N₂O₄
MW	200.19
InChIKey	YMTYASPTCHULMT-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
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	-0.89
logP	-0.2112
PSA	95.5
MR	53.7802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.43249
PM7_Total_Energy_ev	-2699.56087
PM7_Electronic_Energy_ev	-15567.15013
PM7_Dipole_Debye	2.1611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.95
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	209.81
PM7_COSMO_Volue_cubic_ang	227.33
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	10.95
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-5.8765
PM7_Electronigativity_ev	5.8765
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	3.403296762589928
OPENEYE_Name	5-ethyl-5-(2-hydroxyethyl)hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)CCO
Canonical_SMILES	OCCC1(CC)C(=O)NC(=O)NC1=O
InChI	1/C8H12N2O4/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)/f/h9-10H
InChI_3D	1S/C8H12N2O4/c1-2-8(3-4-11)5(12)9-7(14)10-6(8)13/h11H,2-4H2,1H3,(H2,9,10,12,13,14)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,14,11,12,13/E:(5,6)(9,10)(12,13)/F:m/E:m/rA:26nCCCCCCCCNNOOOOHHHHHHHHHHHH/rB:;;s1s2;;s4s5;s4;s7;s1s3;s2s3;d1;d2;d3;s8;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;-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;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-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	ChEBI190034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190034.sdf