CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185700 (2527496)

Formula C₂₀H₁₅N₃O₃

MW 345.36

InChIKey UEFISHUYVAKAFJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

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 1.07

logP 3.60088

PSA 96.1

MR 95.0873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.80229

PM7_Total_Energy_ev -4102.20541

PM7_Electronic_Energy_ev -28664.23147

PM7_Dipole_Debye 3.634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 372.77

PM7_COSMO_Volue_cubic_ang 403.36

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.612

PM7_Electronigativity_ev 5.612

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 4.029496417604913

OPENEYE_Name 2-[3-cyano-4-(p-tolylmethoxy)phenyl]pyrimidine-5-carboxylic acid

SMILES C(#N)c1cc(ccc1OCc2ccc(cc2)C)c3ncc(cn3)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCc1ccc(cc1)C)c1ncc(cn1)C(=O)O

InChI 1/C20H15N3O3/c1-13-2-4-14(5-3-13)12-26-18-7-6-15(8-16(18)9-21)19-22-10-17(11-23-19)20(24)25/h2-8,10-11H,12H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H15N3O3/c1-13-2-4-14(5-3-13)12-26-18-7-6-15(8-16(18)9-21)19-22-10-17(11-23-19)20(24)25/h2-8,10-11H,12H2,1H3,(H,24,25)

AuxInfo 1/1/N:19,3,4,5,6,2,7,8,1,9,10,20,14,15,12,11,13,16,17,18,21,22,23,24,25,26/E:(2,3)(4,5)(10,11)(22,23)(24,25)/F:19,3,4,5,6,2,7,8,1,9,10,20,14,15,12,11,13,16,17,18,21,22,23,25,24,26/E:(2,3)(4,5)(10,11)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;;s1s8;s2d8;d9s10;s3d4;s5d6;s7d11;s12;s13;s14;s15;t1;s9d17;d10s17;d18;s18;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s25;/rC:5.2005,.9926,0;2.6023,2.5026,0;6.0913,6.5106,0;4.3563,6.5156,0;6.0884,5.5054,0;4.3534,5.5105,0;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;;5.2253,7.0106,0;5.2195,5.0002,0;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;5.2282,8.0106,0;5.2166,4.0002,0;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;6.5247,6.76,0;3.9244,6.7675,0;6.5215,5.2555,0;3.919,5.263,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;4.7282,8.0121,0;5.7282,8.0092,0;5.2296,8.5106,0;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5185700

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.sdf

Formula	C₂₀H₁₅N₃O₃
MW	345.36
InChIKey	UEFISHUYVAKAFJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
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	1.07
logP	3.60088
PSA	96.1
MR	95.0873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.80229
PM7_Total_Energy_ev	-4102.20541
PM7_Electronic_Energy_ev	-28664.23147
PM7_Dipole_Debye	3.634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	372.77
PM7_COSMO_Volue_cubic_ang	403.36
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.612
PM7_Electronigativity_ev	5.612
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	4.029496417604913
OPENEYE_Name	2-[3-cyano-4-(p-tolylmethoxy)phenyl]pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCc2ccc(cc2)C)c3ncc(cn3)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCc1ccc(cc1)C)c1ncc(cn1)C(=O)O
InChI	1/C20H15N3O3/c1-13-2-4-14(5-3-13)12-26-18-7-6-15(8-16(18)9-21)19-22-10-17(11-23-19)20(24)25/h2-8,10-11H,12H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H15N3O3/c1-13-2-4-14(5-3-13)12-26-18-7-6-15(8-16(18)9-21)19-22-10-17(11-23-19)20(24)25/h2-8,10-11H,12H2,1H3,(H,24,25)
AuxInfo	1/1/N:19,3,4,5,6,2,7,8,1,9,10,20,14,15,12,11,13,16,17,18,21,22,23,24,25,26/E:(2,3)(4,5)(10,11)(22,23)(24,25)/F:19,3,4,5,6,2,7,8,1,9,10,20,14,15,12,11,13,16,17,18,21,22,23,25,24,26/E:(2,3)(4,5)(10,11)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;;s1s8;s2d8;d9s10;s3d4;s5d6;s7d11;s12;s13;s14;s15;t1;s9d17;d10s17;d18;s18;s16s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s25;/rC:5.2005,.9926,0;2.6023,2.5026,0;6.0913,6.5106,0;4.3563,6.5156,0;6.0884,5.5054,0;4.3534,5.5105,0;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;;5.2253,7.0106,0;5.2195,5.0002,0;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;5.2282,8.0106,0;5.2166,4.0002,0;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;6.5247,6.76,0;3.9244,6.7675,0;6.5215,5.2555,0;3.919,5.263,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;4.7282,8.0121,0;5.7282,8.0092,0;5.2296,8.5106,0;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5185700
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185700.sdf