CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189353 (2531418)

Formula C₁₅H₁₃N₃O₃

MW 283.29

InChIKey MWTQXEAIRBISCL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

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 0.01

logP 2.50068

PSA 96.1

MR 75.2483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.64112

PM7_Total_Energy_ev -3461.49717

PM7_Electronic_Energy_ev -22341.62621

PM7_Dipole_Debye 3.7865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 308.35

PM7_COSMO_Volue_cubic_ang 334.25

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -5.8305

PM7_Electronigativity_ev 5.8305

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 4.193256475885038

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

SMILES C(#N)c1cc(ccc1OC(C)C)c2ncc(cn2)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OC(C)C)c1ncc(cn1)C(=O)O

InChI 1/C15H13N3O3/c1-9(2)21-13-4-3-10(5-11(13)6-16)14-17-7-12(8-18-14)15(19)20/h3-5,7-9H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H13N3O3/c1-9(2)21-13-4-3-10(5-11(13)6-16)14-17-7-12(8-18-14)15(19)20/h3-5,7-9H,1-2H3,(H,19,20)

AuxInfo 1/1/N:13,14,2,3,4,1,5,6,15,8,7,9,10,11,12,16,17,18,19,20,21/E:(1,2)(7,8)(17,18)(19,20)/F:13,14,2,3,4,1,5,6,15,8,7,9,10,11,12,16,17,18,20,19,21/E:(1,2)(7,8)(17,18)/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;s13s14;t1;s5d11;d6s11;d12;s12;s10s15;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s20;/rC:3.4742,4.0027,0;3.4654,.9976,0;4.3374,1.4977,0;2.6023,2.5026,0;0,1.0051,0;.8674,-.4976,0;3.4742,3.0027,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;6.5808,3.3623,0;5.5758,1.6332,0;6.0783,2.4978,0;3.4741,5.0027,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.864,-1.5012,0;5.2137,3.0003,0;3.4632,.4976,0;4.7689,1.2451,0;2.1696,2.7532,0;-.4337,1.2538,0;.8674,-.9976,0;7.0131,3.1111,0;6.1485,3.6136,0;6.832,3.7946,0;5.1435,1.8844,0;6.0081,1.3819,0;5.3245,1.2009,0;6.5106,2.2465,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5189353

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.sdf

Formula	C₁₅H₁₃N₃O₃
MW	283.29
InChIKey	MWTQXEAIRBISCL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
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	0.01
logP	2.50068
PSA	96.1
MR	75.2483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.64112
PM7_Total_Energy_ev	-3461.49717
PM7_Electronic_Energy_ev	-22341.62621
PM7_Dipole_Debye	3.7865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	308.35
PM7_COSMO_Volue_cubic_ang	334.25
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-5.8305
PM7_Electronigativity_ev	5.8305
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	4.193256475885038
OPENEYE_Name	2-(3-cyano-4-isopropoxy-phenyl)pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OC(C)C)c2ncc(cn2)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OC(C)C)c1ncc(cn1)C(=O)O
InChI	1/C15H13N3O3/c1-9(2)21-13-4-3-10(5-11(13)6-16)14-17-7-12(8-18-14)15(19)20/h3-5,7-9H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H13N3O3/c1-9(2)21-13-4-3-10(5-11(13)6-16)14-17-7-12(8-18-14)15(19)20/h3-5,7-9H,1-2H3,(H,19,20)
AuxInfo	1/1/N:13,14,2,3,4,1,5,6,15,8,7,9,10,11,12,16,17,18,19,20,21/E:(1,2)(7,8)(17,18)(19,20)/F:13,14,2,3,4,1,5,6,15,8,7,9,10,11,12,16,17,18,20,19,21/E:(1,2)(7,8)(17,18)/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;;;s13s14;t1;s5d11;d6s11;d12;s12;s10s15;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s20;/rC:3.4742,4.0027,0;3.4654,.9976,0;4.3374,1.4977,0;2.6023,2.5026,0;0,1.0051,0;.8674,-.4976,0;3.4742,3.0027,0;2.6023,1.5026,0;;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;6.5808,3.3623,0;5.5758,1.6332,0;6.0783,2.4978,0;3.4741,5.0027,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;-.864,-1.5012,0;5.2137,3.0003,0;3.4632,.4976,0;4.7689,1.2451,0;2.1696,2.7532,0;-.4337,1.2538,0;.8674,-.9976,0;7.0131,3.1111,0;6.1485,3.6136,0;6.832,3.7946,0;5.1435,1.8844,0;6.0081,1.3819,0;5.3245,1.2009,0;6.5106,2.2465,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5189353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189353.sdf