CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00306_s0 (276)

Formula C₁₁H₁₆N₂O₃

MW 224.26

InChIKey BJVVMKUXKQHWJK-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 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 1.16

logP 1.6186

PSA 75.27

MR 66.5654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.31949

PM7_Total_Energy_ev -2826.28086

PM7_Electronic_Energy_ev -18610.57778

PM7_Dipole_Debye 2.25371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 242.98

PM7_COSMO_Volue_cubic_ang 275.92

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 9.748

PM7_Global_Hardness_ev 4.874

PM7_Global_Softness_ev 0.2051702913418137

PM7_Chemical_Potential_ev -5.546

PM7_Electronigativity_ev 5.546

PM7_Back_Donation_Energy_ev -1.2185

PM7_Electrophilicity_ev 3.1553258104226507

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

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

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

InChI 1/C11H16N2O3/c1-4-6-11(7(3)5-2)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/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/t7-/m1/s1

AuxInfo 1/1/N:4,7,8,5,10,9,11,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s6s8s10;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;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-3.6936,.6478,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-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;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-3.78,.1553,0;-3.6073,1.1403,0;-4.1861,.7341,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB00306_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.sdf

Formula	C₁₁H₁₆N₂O₃
MW	224.26
InChIKey	BJVVMKUXKQHWJK-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	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	1.16
logP	1.6186
PSA	75.27
MR	66.5654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.31949
PM7_Total_Energy_ev	-2826.28086
PM7_Electronic_Energy_ev	-18610.57778
PM7_Dipole_Debye	2.25371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	242.98
PM7_COSMO_Volue_cubic_ang	275.92
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	9.748
PM7_Global_Hardness_ev	4.874
PM7_Global_Softness_ev	0.2051702913418137
PM7_Chemical_Potential_ev	-5.546
PM7_Electronigativity_ev	5.546
PM7_Back_Donation_Energy_ev	-1.2185
PM7_Electrophilicity_ev	3.1553258104226507
OPENEYE_Name	5-allyl-5-[(1~{R})-1-methylpropyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)NC(=O)N1)(CC=C)C(C)CC
Canonical_SMILES	CC[C@H](C1(CC=C)C(=O)NC(=O)NC1=O)C
InChI	1/C11H16N2O3/c1-4-6-11(7(3)5-2)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/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/t7-/m1/s1
AuxInfo	1/1/N:4,7,8,5,10,9,11,1,2,3,6,12,13,14,15,16/E:(8,9)(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;s5s6;s7;s6s8s10;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;-1.9203,-2.7613,0;-.9358,-2.5859,0;;-3.6936,.6478,0;-1.8964,-.6827,0;-.5955,-1.6456,0;-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;-2.2424,-2.3789,0;-2.0904,-3.2315,0;-.6137,-2.9683,0;-3.78,.1553,0;-3.6073,1.1403,0;-4.1861,.7341,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-2.795,-.0174,0;-2.6223,.9675,0;-1.6373,.7948,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB00306_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00306_s0.sdf