CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13577 (11339)

Formula C₁₀H₁₂N₂O₃

MW 208.22

InChIKey FDQGNLOWMMVRQL-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 3

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 0.33

logP 1.1486

PSA 75.27

MR 61.2844

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.55749

PM7_Total_Energy_ev -2648.52492

PM7_Electronic_Energy_ev -16003.98781

PM7_Dipole_Debye 1.63243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.546

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 226.51

PM7_COSMO_Volue_cubic_ang 252.22

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 10.546

PM7_Energy_Gap_ev 9.835

PM7_Global_Hardness_ev 4.9175

PM7_Global_Softness_ev 0.20335536349771224

PM7_Chemical_Potential_ev -5.6285

PM7_Electronigativity_ev 5.6285

PM7_Back_Donation_Energy_ev -1.229375

PM7_Electrophilicity_ev 3.2211502033553634

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

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

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

InChI 1/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)/f/h11-12H

InChI_3D 1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,9,10,1,2,3,8,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;;d4;d5;s1s2;s6s8;s7s8;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-3.0515,1.4144,0;-.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;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-3.544,1.5008,0;-2.7305,1.7977,0;-.6137,-2.9683,0;-3.0297,.0917,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13577

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.sdf

Formula	C₁₀H₁₂N₂O₃
MW	208.22
InChIKey	FDQGNLOWMMVRQL-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	3
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	0.33
logP	1.1486
PSA	75.27
MR	61.2844
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.55749
PM7_Total_Energy_ev	-2648.52492
PM7_Electronic_Energy_ev	-16003.98781
PM7_Dipole_Debye	1.63243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.546
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	226.51
PM7_COSMO_Volue_cubic_ang	252.22
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	10.546
PM7_Energy_Gap_ev	9.835
PM7_Global_Hardness_ev	4.9175
PM7_Global_Softness_ev	0.20335536349771224
PM7_Chemical_Potential_ev	-5.6285
PM7_Electronigativity_ev	5.6285
PM7_Back_Donation_Energy_ev	-1.229375
PM7_Electrophilicity_ev	3.2211502033553634
OPENEYE_Name	5,5-diallylhexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)CC=C
Canonical_SMILES	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
InChI	1/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)/f/h11-12H
InChI_3D	1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,9,10,1,2,3,8,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:27nCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;;;;d4;d5;s1s2;s6s8;s7s8;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.9203,-2.7613,0;-3.0515,1.4144,0;-.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;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-3.544,1.5008,0;-2.7305,1.7977,0;-.6137,-2.9683,0;-3.0297,.0917,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13577
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13577.sdf