CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13377 (11118)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey RAFOHKSPUDGZPR-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

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 0.89

logP 1.7627

PSA 75.27

MR 66.5654

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.68461

PM7_Total_Energy_ev -2826.63928

PM7_Electronic_Energy_ev -18382.40682

PM7_Dipole_Debye 1.77428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 240.64

PM7_COSMO_Volue_cubic_ang 274.65

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 9.39

PM7_Global_Hardness_ev 4.695

PM7_Global_Softness_ev 0.21299254526091588

PM7_Chemical_Potential_ev -5.283

PM7_Electronigativity_ev 5.283

PM7_Back_Donation_Energy_ev -1.17375

PM7_Electrophilicity_ev 2.972320447284345

OPENEYE_Name 5-ethyl-5-[(~{E})-1-methylbut-1-enyl]hexahydropyrimidine-2,4,6-trione

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

Canonical_SMILES CC/C=C(/C1(CC)C(=O)NC(=O)NC1=O)C

InChI 1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H

InChI_3D 1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+

AuxInfo 1/1/N:8,9,7,10,11,4,5,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;w4;s1s2s5;s5;;;s4s8;s6s9;s1s3;s2s3;d1;d2;d3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0487,-2.4104,0;-.5955,-1.6456,0;;-1.58,-1.821,0;-.6319,-4.2911,0;-2.7087,.475,0;-.2916,-3.3507,0;-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;.5409,-2.3227,0;-1.6677,-1.3288,0;-1.4923,-2.3133,0;-2.0722,-1.9088,0;-.1617,-4.4612,0;-1.102,-4.1209,0;-.802,-4.7612,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-.7618,-3.1806,0;.1786,-3.5209,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB13377

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	RAFOHKSPUDGZPR-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
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	0.89
logP	1.7627
PSA	75.27
MR	66.5654
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.68461
PM7_Total_Energy_ev	-2826.63928
PM7_Electronic_Energy_ev	-18382.40682
PM7_Dipole_Debye	1.77428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	240.64
PM7_COSMO_Volue_cubic_ang	274.65
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	9.39
PM7_Global_Hardness_ev	4.695
PM7_Global_Softness_ev	0.21299254526091588
PM7_Chemical_Potential_ev	-5.283
PM7_Electronigativity_ev	5.283
PM7_Back_Donation_Energy_ev	-1.17375
PM7_Electrophilicity_ev	2.972320447284345
OPENEYE_Name	5-ethyl-5-[(~{E})-1-methylbut-1-enyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(C(=CCC)C)CC
Canonical_SMILES	CC/C=C(/C1(CC)C(=O)NC(=O)NC1=O)C
InChI	1/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
InChI_3D	1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+
AuxInfo	1/1/N:8,9,7,10,11,4,5,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;w4;s1s2s5;s5;;;s4s8;s6s9;s1s3;s2s3;d1;d2;d3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0487,-2.4104,0;-.5955,-1.6456,0;;-1.58,-1.821,0;-.6319,-4.2911,0;-2.7087,.475,0;-.2916,-3.3507,0;-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;.5409,-2.3227,0;-1.6677,-1.3288,0;-1.4923,-2.3133,0;-2.0722,-1.9088,0;-.1617,-4.4612,0;-1.102,-4.1209,0;-.802,-4.7612,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;-.7618,-3.1806,0;.1786,-3.5209,0;-1.8101,-.1902,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB13377
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13377.sdf