CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00241 (188)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey UZVHFVZFNXBMQJ-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 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 1.16

logP 1.6186

PSA 75.27

MR 66.5654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.25996

PM7_Total_Energy_ev -2826.35633

PM7_Electronic_Energy_ev -18560.49904

PM7_Dipole_Debye 1.64607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.615

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 242.57

PM7_COSMO_Volue_cubic_ang 277.1

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 10.615

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -5.6435

PM7_Electronigativity_ev 5.6435

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 3.203167278487378

OPENEYE_Name 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione

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

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

InChI 1/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/f/h12-13H

InChI_3D 1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)

AuxInfo 1/1/N:4,7,8,5,9,10,11,1,2,3,6,12,13,14,15,16/E:(2,3)(8,9)(12,13)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s6;s7s8s10;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2916,-3.3507,0;-.9358,-2.5859,0;;-2.1427,-.6395,0;-2.9549,.5182,0;-.5955,-1.6456,0;-.985,.1727,0;-1.9699,.3455,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.2007,-3.263,0;-.4617,-3.8209,0;-1.428,-2.6736,0;-1.6502,-.7259,0;-2.6352,-.5531,0;-2.229,-1.132,0;-3.0413,.0257,0;-2.8685,1.0107,0;-3.4474,.6046,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-1.8836,.838,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB00241

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	UZVHFVZFNXBMQJ-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	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	1.16
logP	1.6186
PSA	75.27
MR	66.5654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.25996
PM7_Total_Energy_ev	-2826.35633
PM7_Electronic_Energy_ev	-18560.49904
PM7_Dipole_Debye	1.64607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.615
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	242.57
PM7_COSMO_Volue_cubic_ang	277.1
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	10.615
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-5.6435
PM7_Electronigativity_ev	5.6435
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	3.203167278487378
OPENEYE_Name	5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)CC(C)C
Canonical_SMILES	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChI	1/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/f/h12-13H
InChI_3D	1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
AuxInfo	1/1/N:4,7,8,5,9,10,11,1,2,3,6,12,13,14,15,16/E:(2,3)(8,9)(12,13)(14,15)/F:m/E:m/rA:32nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s6;s7s8s10;s1s3;s2s3;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2916,-3.3507,0;-.9358,-2.5859,0;;-2.1427,-.6395,0;-2.9549,.5182,0;-.5955,-1.6456,0;-.985,.1727,0;-1.9699,.3455,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.2007,-3.263,0;-.4617,-3.8209,0;-1.428,-2.6736,0;-1.6502,-.7259,0;-2.6352,-.5531,0;-2.229,-1.132,0;-3.0413,.0257,0;-2.8685,1.0107,0;-3.4474,.6046,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.0713,-.3197,0;-.8986,.6652,0;-1.8836,.838,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB00241
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00241.sdf