CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190253 (2532437)

Formula C₁₆H₁₅N₃O₃

MW 297.31

InChIKey OQUNRPRGEFEHAB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.74828

PSA 96.1

MR 80.0553

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.41094

PM7_Total_Energy_ev -3611.4082

PM7_Electronic_Energy_ev -23897.01975

PM7_Dipole_Debye 4.01447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev -1.683

PM7_COSMO_Area_square_ang 330.57

PM7_COSMO_Volue_cubic_ang 355.22

PM7_Electron_Affinity_ev 1.683

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.671

PM7_Electronigativity_ev 5.671

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 4.032126504513541

OPENEYE_Name 2-(3-cyano-4-isobutoxy-phenyl)pyrimidine-5-carboxylic acid

SMILES C(#N)c1cc(ccc1OCC(C)C)c2ncc(cn2)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCC(C)C)c1ncc(cn1)C(=O)O

InChI 1/C16H15N3O3/c1-10(2)9-22-14-4-3-11(5-12(14)6-17)15-18-7-13(8-19-15)16(20)21/h3-5,7-8,10H,9H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H15N3O3/c1-10(2)9-22-14-4-3-11(5-12(14)6-17)15-18-7-13(8-19-15)16(20)21/h3-5,7-8,10H,9H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:13,14,2,3,4,1,5,6,15,16,8,7,9,10,11,12,17,18,19,20,21,22/E:(1,2)(7,8)(18,19)(20,21)/F:13,14,2,3,4,1,5,6,15,16,8,7,9,10,11,12,17,18,19,21,20,22/E:(1,2)(7,8)(18,19)/rA:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;;s13s14s15;t1;s5d11;d6s11;d12;s12;s10s15;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;3.4654,.9976,0;0,1.0051,0;.8674,-.4976,0;4.3374,1.4977,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;6.2195,4.9974,0;5.2224,6.0002,0;5.2166,4.0002,0;5.2195,5.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.864,-1.5012,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;6.2209,5.4974,0;6.218,4.4974,0;6.7195,4.9959,0;4.7224,6.0017,0;5.7224,5.9988,0;5.2238,6.5002,0;5.7166,3.9988,0;4.7166,4.0017,0;4.7195,5.0017,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5190253

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.sdf

Formula	C₁₆H₁₅N₃O₃
MW	297.31
InChIKey	OQUNRPRGEFEHAB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.74828
PSA	96.1
MR	80.0553
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.41094
PM7_Total_Energy_ev	-3611.4082
PM7_Electronic_Energy_ev	-23897.01975
PM7_Dipole_Debye	4.01447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	-1.683
PM7_COSMO_Area_square_ang	330.57
PM7_COSMO_Volue_cubic_ang	355.22
PM7_Electron_Affinity_ev	1.683
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.671
PM7_Electronigativity_ev	5.671
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	4.032126504513541
OPENEYE_Name	2-(3-cyano-4-isobutoxy-phenyl)pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCC(C)C)c2ncc(cn2)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCC(C)C)c1ncc(cn1)C(=O)O
InChI	1/C16H15N3O3/c1-10(2)9-22-14-4-3-11(5-12(14)6-17)15-18-7-13(8-19-15)16(20)21/h3-5,7-8,10H,9H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H15N3O3/c1-10(2)9-22-14-4-3-11(5-12(14)6-17)15-18-7-13(8-19-15)16(20)21/h3-5,7-8,10H,9H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:13,14,2,3,4,1,5,6,15,16,8,7,9,10,11,12,17,18,19,20,21,22/E:(1,2)(7,8)(18,19)(20,21)/F:13,14,2,3,4,1,5,6,15,16,8,7,9,10,11,12,17,18,19,21,20,22/E:(1,2)(7,8)(18,19)/rA:37nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;;s13s14s15;t1;s5d11;d6s11;d12;s12;s10s15;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s21;/rC:5.2005,.9926,0;2.6023,2.5026,0;3.4742,3.0027,0;3.4654,.9976,0;0,1.0051,0;.8674,-.4976,0;4.3374,1.4977,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;6.2195,4.9974,0;5.2224,6.0002,0;5.2166,4.0002,0;5.2195,5.0002,0;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.864,-1.5012,0;5.2137,3.0003,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;6.2209,5.4974,0;6.218,4.4974,0;6.7195,4.9959,0;4.7224,6.0017,0;5.7224,5.9988,0;5.2238,6.5002,0;5.7166,3.9988,0;4.7166,4.0017,0;4.7195,5.0017,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5190253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190253.sdf