CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191660 (2533994)

Formula C₁₀H₁₃N₃O₃

MW 223.23

InChIKey OKWXIYASMUHRIL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 0.8314

PSA 81.18

MR 56.8577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.72022

PM7_Total_Energy_ev -2848.4313

PM7_Electronic_Energy_ev -16106.70766

PM7_Dipole_Debye 1.12478

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 261.49

PM7_COSMO_Volue_cubic_ang 262.28

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 3.044248065348237

OPENEYE_Name ethyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate

SMILES c1cnc(nc1)NC(=O)CCC(=O)OCC

Canonical_SMILES CCOC(=O)CCC(=O)Nc1ncccn1

InChI 1/C10H13N3O3/c1-2-16-9(15)5-4-8(14)13-10-11-6-3-7-12-10/h3,6-7H,2,4-5H2,1H3,(H,11,12,13,14)/f/h13H

InChI_3D 1S/C10H13N3O3/c1-2-16-9(15)5-4-8(14)13-10-11-6-3-7-12-10/h3,6-7H,2,4-5H2,1H3,(H,11,12,13,14)

AuxInfo 1/1/N:7,10,1,8,9,2,3,5,6,4,11,12,13,14,15,16/E:(6,7)(11,12)/F:m/E:m/rA:29nCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6s8;s7;s2d4;d3s4;s4s5;d5;d6;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2076,3.9951,0;7.8071,4.4876,0;3.4726,3.0001,0;4.3401,3.4976,0;6.9396,3.9901,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;5.2104,4.9951,0;6.0721,3.4926,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;8.0558,4.0538,0;7.5583,4.9213,0;8.2408,4.7363,0;3.7214,2.5664,0;3.2239,3.4338,0;4.0913,3.9313,0;4.5888,3.0638,0;6.6909,4.4238,0;7.1883,3.5563,0;3.0346,1.2513,0;

Duplicates CHEMBL5191660

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.sdf

Formula	C₁₀H₁₃N₃O₃
MW	223.23
InChIKey	OKWXIYASMUHRIL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	0.8314
PSA	81.18
MR	56.8577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.72022
PM7_Total_Energy_ev	-2848.4313
PM7_Electronic_Energy_ev	-16106.70766
PM7_Dipole_Debye	1.12478
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	261.49
PM7_COSMO_Volue_cubic_ang	262.28
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	3.044248065348237
OPENEYE_Name	ethyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
SMILES	c1cnc(nc1)NC(=O)CCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCC(=O)Nc1ncccn1
InChI	1/C10H13N3O3/c1-2-16-9(15)5-4-8(14)13-10-11-6-3-7-12-10/h3,6-7H,2,4-5H2,1H3,(H,11,12,13,14)/f/h13H
InChI_3D	1S/C10H13N3O3/c1-2-16-9(15)5-4-8(14)13-10-11-6-3-7-12-10/h3,6-7H,2,4-5H2,1H3,(H,11,12,13,14)
AuxInfo	1/1/N:7,10,1,8,9,2,3,5,6,4,11,12,13,14,15,16/E:(6,7)(11,12)/F:m/E:m/rA:29nCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;;;;;s5;s6s8;s7;s2d4;d3s4;s4s5;d5;d6;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;5.2076,3.9951,0;7.8071,4.4876,0;3.4726,3.0001,0;4.3401,3.4976,0;6.9396,3.9901,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;5.2104,4.9951,0;6.0721,3.4926,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;8.0558,4.0538,0;7.5583,4.9213,0;8.2408,4.7363,0;3.7214,2.5664,0;3.2239,3.4338,0;4.0913,3.9313,0;4.5888,3.0638,0;6.6909,4.4238,0;7.1883,3.5563,0;3.0346,1.2513,0;
Duplicates	CHEMBL5191660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191660.sdf