CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184312_s0 (99050)

Formula C₁₃H₂₀N₂O₃

MW 252.31

InChIKey CDKJETHMMUVSNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.5212

PSA 57.69

MR 76.368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.20042

PM7_Total_Energy_ev -3125.81807

PM7_Electronic_Energy_ev -22862.17144

PM7_Dipole_Debye 2.09652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 271.6

PM7_COSMO_Volue_cubic_ang 318.5

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.850066589861751

OPENEYE_Name 5-allyl-1,3-dimethyl-5-[(1~{R})-1-methylpropyl]hexahydropyrimidine-2,4,6-trione

SMILES C1(=O)C(C(=O)N(C(=O)N1C)C)(CC=C)C(C)CC

Canonical_SMILES C=CCC1([C@@H](CC)C)C(=O)N(C)C(=O)N(C1=O)C

InChI 1/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3

InChI_3D 1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3/t9-/m1/s1

AuxInfo 1/0/N:4,7,8,9,10,5,12,11,13,1,2,3,6,14,15,16,17,18/E:(4,5)(10,11)(14,15)(16,17)/rA:38cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;;;s5s6;s7;s6s8s12;s1s3s9;s2s3s10;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;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;.8674,2.5126,0;2.6001,-.5012,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;

Duplicates ChEBI184312_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.sdf

Formula	C₁₃H₂₀N₂O₃
MW	252.31
InChIKey	CDKJETHMMUVSNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.5212
PSA	57.69
MR	76.368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.20042
PM7_Total_Energy_ev	-3125.81807
PM7_Electronic_Energy_ev	-22862.17144
PM7_Dipole_Debye	2.09652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	271.6
PM7_COSMO_Volue_cubic_ang	318.5
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.850066589861751
OPENEYE_Name	5-allyl-1,3-dimethyl-5-[(1~{R})-1-methylpropyl]hexahydropyrimidine-2,4,6-trione
SMILES	C1(=O)C(C(=O)N(C(=O)N1C)C)(CC=C)C(C)CC
Canonical_SMILES	C=CCC1([C@@H](CC)C)C(=O)N(C)C(=O)N(C1=O)C
InChI	1/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3
InChI_3D	1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3/t9-/m1/s1
AuxInfo	1/0/N:4,7,8,9,10,5,12,11,13,1,2,3,6,14,15,16,17,18/E:(4,5)(10,11)(14,15)(16,17)/rA:38cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;s1s2;;;;;s5s6;s7;s6s8s12;s1s3s9;s2s3s10;d1;d2;d3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;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;.8674,2.5126,0;2.6001,-.5012,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;-2.6223,.9675,0;-2.795,-.0174,0;-1.6373,.7948,0;
Duplicates	ChEBI184312_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184312_s0.sdf