CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100255 (278)

Formula C₁₆H₂₀N₂O₄

MW 304.35

InChIKey XKPROAWREUGCQG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.5966

PSA 84.32

MR 83.6715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.01305

PM7_Total_Energy_ev -3789.15243

PM7_Electronic_Energy_ev -27855.01066

PM7_Dipole_Debye 5.70695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 320.72

PM7_COSMO_Volue_cubic_ang 373.78

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.514835481756609

OPENEYE_Name 1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethyl)pyrimidine-2,4-dione

SMILES c1ccc(cc1)CCc2c(c(=O)[nH]c(=O)n2COCCO)C

Canonical_SMILES OCCOCn1c(=O)[nH]c(=O)c(c1CCc1ccccc1)C

InChI 1/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21)/f/h17H

InChI_3D 1S/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21)

AuxInfo 1/1/N:11,1,2,3,4,5,12,13,14,15,16,7,6,8,9,10,17,18,21,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s6;s8s12;;s14;;s9s10;s8s10s16;d9;d10;s14;s15s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-4.3464,3.4978,0;-3.4832,4.0028,0;-4.3464,2.4977,0;-2.6112,3.5027,0;-3.4744,1.9976,0;-2.6024,2.4976,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-4.7801,3.7465,0;-3.4854,4.5028,0;-4.779,2.2471,0;-2.1797,3.7552,0;-3.4744,1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;

Duplicates CHEMBL100255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.sdf

Formula	C₁₆H₂₀N₂O₄
MW	304.35
InChIKey	XKPROAWREUGCQG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.5966
PSA	84.32
MR	83.6715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.01305
PM7_Total_Energy_ev	-3789.15243
PM7_Electronic_Energy_ev	-27855.01066
PM7_Dipole_Debye	5.70695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	320.72
PM7_COSMO_Volue_cubic_ang	373.78
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.514835481756609
OPENEYE_Name	1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethyl)pyrimidine-2,4-dione
SMILES	c1ccc(cc1)CCc2c(c(=O)[nH]c(=O)n2COCCO)C
Canonical_SMILES	OCCOCn1c(=O)[nH]c(=O)c(c1CCc1ccccc1)C
InChI	1/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21)/f/h17H
InChI_3D	1S/C16H20N2O4/c1-12-14(8-7-13-5-3-2-4-6-13)18(11-22-10-9-19)16(21)17-15(12)20/h2-6,19H,7-11H2,1H3,(H,17,20,21)
AuxInfo	1/1/N:11,1,2,3,4,5,12,13,14,15,16,7,6,8,9,10,17,18,21,19,20,22/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s6;s8s12;;s14;;s9s10;s8s10s16;d9;d10;s14;s15s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;/rC:-4.3464,3.4978,0;-3.4832,4.0028,0;-4.3464,2.4977,0;-2.6112,3.5027,0;-3.4744,1.9976,0;-2.6024,2.4976,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,5.5126,0;.8674,4.5126,0;.8674,2.5126,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.5126,0;.8674,3.5126,0;-4.7801,3.7465,0;-3.4854,4.5028,0;-4.779,2.2471,0;-2.1797,3.7552,0;-3.4744,1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.4862,2.4338,0;-1.9837,1.5664,0;-1.1162,1.0689,0;-.6187,1.9363,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,2.5126,0;1.3674,2.5126,0;2.1675,-.2506,0;.4344,6.7626,0;
Duplicates	CHEMBL100255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100255.sdf