CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186383 (2528233)

Formula C₁₅H₁₃N₃O₃

MW 283.29

InChIKey OSGIGZDSYXISOW-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 -0.39

logP 2.50068

PSA 96.1

MR 75.2483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.48017

PM7_Total_Energy_ev -3461.17503

PM7_Electronic_Energy_ev -22635.67797

PM7_Dipole_Debye 5.33309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.653

PM7_COSMO_Area_square_ang 308.55

PM7_COSMO_Volue_cubic_ang 335.87

PM7_Electron_Affinity_ev 1.653

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.7235

PM7_Electronigativity_ev 5.7235

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 4.02388554845842

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

SMILES C(#N)c1cc(ccc1OC(C)C)c2nccc(n2)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OC(C)C)c1nccc(n1)C(=O)O

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

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

AuxInfo 1/1/N:13,14,2,3,4,6,5,1,15,8,7,10,9,11,12,16,17,18,19,20,21/E:(1,2)(19,20)/F:13,14,2,3,4,6,5,1,15,8,7,10,9,11,12,16,17,18,20,19,21/E:(1,2)/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;d4;s1s5;s2d5;s3d7;s4;s8;s10;;;s13s14;t1;s6d11;d10s11;d12;s12;s9s15;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;3.4742,3.0027,0;2.6023,1.5026,0;4.3462,2.5028,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;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;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;3.4632,.4976,0;4.7689,1.2451,0;-.4327,-.2506,0;2.1696,2.7532,0;-.4337,1.2538,0;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;1.7334,-2.4976,0;

Duplicates CHEMBL5186383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.sdf

Formula	C₁₅H₁₃N₃O₃
MW	283.29
InChIKey	OSGIGZDSYXISOW-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	-0.39
logP	2.50068
PSA	96.1
MR	75.2483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.48017
PM7_Total_Energy_ev	-3461.17503
PM7_Electronic_Energy_ev	-22635.67797
PM7_Dipole_Debye	5.33309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.653
PM7_COSMO_Area_square_ang	308.55
PM7_COSMO_Volue_cubic_ang	335.87
PM7_Electron_Affinity_ev	1.653
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.7235
PM7_Electronigativity_ev	5.7235
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	4.02388554845842
OPENEYE_Name	2-(3-cyano-4-isopropoxy-phenyl)pyrimidine-4-carboxylic acid
SMILES	C(#N)c1cc(ccc1OC(C)C)c2nccc(n2)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OC(C)C)c1nccc(n1)C(=O)O
InChI	1/C15H13N3O3/c1-9(2)21-13-4-3-10(7-11(13)8-16)14-17-6-5-12(18-14)15(19)20/h3-7,9H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H13N3O3/c1-9(2)21-13-4-3-10(7-11(13)8-16)14-17-6-5-12(18-14)15(19)20/h3-7,9H,1-2H3,(H,19,20)
AuxInfo	1/1/N:13,14,2,3,4,6,5,1,15,8,7,10,9,11,12,16,17,18,19,20,21/E:(1,2)(19,20)/F:13,14,2,3,4,6,5,1,15,8,7,10,9,11,12,16,17,18,20,19,21/E:(1,2)/rA:34nCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;d4;s1s5;s2d5;s3d7;s4;s8;s10;;;s13s14;t1;s6d11;d10s11;d12;s12;s9s15;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;3.4742,3.0027,0;2.6023,1.5026,0;4.3462,2.5028,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;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;.0014,-1.9976,0;1.7334,-1.9976,0;5.2137,3.0003,0;3.4632,.4976,0;4.7689,1.2451,0;-.4327,-.2506,0;2.1696,2.7532,0;-.4337,1.2538,0;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;1.7334,-2.4976,0;
Duplicates	CHEMBL5186383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186383.sdf