CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00312_s0 (284)

Formula C₁₁H₁₈N₂O₃

MW 226.27

InChIKey WEXRUCMBJFQVBZ-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

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 1.74

logP 1.8426

PSA 75.27

MR 67.0394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.23554

PM7_Total_Energy_ev -2854.20206

PM7_Electronic_Energy_ev -19110.40489

PM7_Dipole_Debye 2.18869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.878

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 248.57

PM7_COSMO_Volue_cubic_ang 279.79

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 10.878

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -5.7725

PM7_Electronigativity_ev 5.7725

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 3.2633195818235237

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

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

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

InChI 1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H

InChI_3D 1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1

AuxInfo 1/1/N:6,5,7,9,8,10,11,1,2,3,4,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s9;s4s7s10;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-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;-4.765,.328,0;-4.5922,1.313,0;-5.1711,.9069,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB00312_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.sdf

Formula	C₁₁H₁₈N₂O₃
MW	226.27
InChIKey	WEXRUCMBJFQVBZ-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
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	1.74
logP	1.8426
PSA	75.27
MR	67.0394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.23554
PM7_Total_Energy_ev	-2854.20206
PM7_Electronic_Energy_ev	-19110.40489
PM7_Dipole_Debye	2.18869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.878
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	248.57
PM7_COSMO_Volue_cubic_ang	279.79
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	10.878
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-5.7725
PM7_Electronigativity_ev	5.7725
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	3.2633195818235237
OPENEYE_Name	5-ethyl-5-[(1~{R})-1-methylbutyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC)C(C)CCC
Canonical_SMILES	CCC[C@H](C1(CC)C(=O)NC(=O)NC1=O)C
InChI	1/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
InChI_3D	1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m1/s1
AuxInfo	1/1/N:6,5,7,9,8,10,11,1,2,3,4,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;;;s4s5;s6;s9;s4s7s10;s1s3;s2s3;d1;d2;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-4.6786,.8205,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-3.6936,.6478,0;-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;-4.765,.328,0;-4.5922,1.313,0;-5.1711,.9069,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-3.78,.1553,0;-3.6073,1.1403,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB00312_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00312_s0.sdf