CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00849_s0 (966)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey ALARQZQTBTVLJV-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

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 1.51

logP 1.3093

PSA 66.48

MR 72.5357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.35767

PM7_Total_Energy_ev -3044.77345

PM7_Electronic_Energy_ev -20660.77343

PM7_Dipole_Debye 1.97958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 251.86

PM7_COSMO_Volue_cubic_ang 286.92

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -5.336

PM7_Electronigativity_ev 5.336

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 3.0034700421940927

OPENEYE_Name (5~{S})-5-ethyl-1-methyl-5-phenyl-hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)N(C2=O)C)CC

Canonical_SMILES CC[C@@]1(C(=O)NC(=O)N(C1=O)C)c1ccccc1

InChI 1/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/f/h14H

InChI_3D 1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/t13-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;;s10s11;s7s9;s8s9s12;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;2.6001,-.5012,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;

Duplicates DB00849_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	ALARQZQTBTVLJV-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
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	1.51
logP	1.3093
PSA	66.48
MR	72.5357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.35767
PM7_Total_Energy_ev	-3044.77345
PM7_Electronic_Energy_ev	-20660.77343
PM7_Dipole_Debye	1.97958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	251.86
PM7_COSMO_Volue_cubic_ang	286.92
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-5.336
PM7_Electronigativity_ev	5.336
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	3.0034700421940927
OPENEYE_Name	(5~{S})-5-ethyl-1-methyl-5-phenyl-hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)N(C2=O)C)CC
Canonical_SMILES	CC[C@@]1(C(=O)NC(=O)N(C1=O)C)c1ccccc1
InChI	1/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/f/h14H
InChI_3D	1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/t13-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7s8;;;s10s11;s7s9;s8s9s12;d7;d8;d9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:-3.7039,.6496,0;-3.064,1.4181,0;-3.3637,-.2908,0;-2.0739,1.2445,0;-2.3736,-.4645,0;-1.7237,.3023,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;2.6001,-.5012,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.1964,.7359,0;-3.2361,1.8875,0;-3.6853,-.6737,0;-1.754,1.6287,0;-2.2036,-.9347,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;
Duplicates	DB00849_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00849_s0.sdf