CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13229_s0 (10959)

Formula C₁₁H₁₅BrN₂O₃

MW 303.16

InChIKey WGMASVSHOSNKMF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.9024

PSA 66.48

MR 74.5297

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.60243

PM7_Total_Energy_ev -3035.08741

PM7_Electronic_Energy_ev -20677.37521

PM7_Dipole_Debye 3.47591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 257.38

PM7_COSMO_Volue_cubic_ang 305.39

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 9.179

PM7_Global_Hardness_ev 4.5895

PM7_Global_Softness_ev 0.2178886588953045

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.147375

PM7_Electrophilicity_ev 2.881066156444057

OPENEYE_Name (5~{R})-5-(2-bromoallyl)-5-isopropyl-1-methyl-hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)N(C(=O)N1)C)(CC(=C)Br)C(C)C

Canonical_SMILES BrC(=C)C[C@@]1(C(C)C)C(=O)NC(=O)N(C1=O)C

InChI 1/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/f/h13H

InChI_3D 1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/t11-/m1/s1

AuxInfo 1/1/N:7,8,4,9,10,11,5,1,2,3,6,17,12,13,14,15,16/E:(1,2)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;;s5s6;s6s7s8;s1s3;s2s3s9;d1;d2;d3;s5;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2916,-3.3507,0;-.9358,-2.5859,0;;-1.8964,-.6827,0;-2.7087,.475,0;2.6001,-.5012,0;-.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;-1.9203,-2.7613,0;.2007,-3.263,0;-.4617,-3.8209,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;.8674,2.0126,0;

Duplicates DB13229_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.sdf

Formula	C₁₁H₁₅BrN₂O₃
MW	303.16
InChIKey	WGMASVSHOSNKMF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.9024
PSA	66.48
MR	74.5297
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.60243
PM7_Total_Energy_ev	-3035.08741
PM7_Electronic_Energy_ev	-20677.37521
PM7_Dipole_Debye	3.47591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	257.38
PM7_COSMO_Volue_cubic_ang	305.39
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	9.179
PM7_Global_Hardness_ev	4.5895
PM7_Global_Softness_ev	0.2178886588953045
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.147375
PM7_Electrophilicity_ev	2.881066156444057
OPENEYE_Name	(5~{R})-5-(2-bromoallyl)-5-isopropyl-1-methyl-hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)N(C(=O)N1)C)(CC(=C)Br)C(C)C
Canonical_SMILES	BrC(=C)C[C@@]1(C(C)C)C(=O)NC(=O)N(C1=O)C
InChI	1/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/f/h13H
InChI_3D	1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/t11-/m1/s1
AuxInfo	1/1/N:7,8,4,9,10,11,5,1,2,3,6,17,12,13,14,15,16/E:(1,2)/F:m/E:m/rA:32cCCCCCCCCCCCNNOOOBrHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;;s5s6;s6s7s8;s1s3;s2s3s9;d1;d2;d3;s5;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.2916,-3.3507,0;-.9358,-2.5859,0;;-1.8964,-.6827,0;-2.7087,.475,0;2.6001,-.5012,0;-.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;-1.9203,-2.7613,0;.2007,-3.263,0;-.4617,-3.8209,0;-1.4039,-.769,0;-1.9828,-1.1752,0;-2.3889,-.5963,0;-2.795,-.0174,0;-2.6223,.9675,0;-3.2011,.5614,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-1.6373,.7948,0;.8674,2.0126,0;
Duplicates	DB13229_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13229_s0.sdf