CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187940 (2529879)

Formula C₁₉H₁₃N₃O₃

MW 331.33

InChIKey FNASDEOZKMHGGC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

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 0.77

logP 3.29248

PSA 96.1

MR 90.1213

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.88082

PM7_Total_Energy_ev -3952.04989

PM7_Electronic_Energy_ev -26904.44245

PM7_Dipole_Debye 3.76597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 353.91

PM7_COSMO_Volue_cubic_ang 383.06

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.7135

PM7_Electronigativity_ev 5.7135

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 4.092275573523881

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

SMILES C(#N)c1cc(ccc1OCc2ccccc2)c3ncc(cn3)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1OCc1ccccc1)c1ncc(cn1)C(=O)O

InChI 1/C19H13N3O3/c20-9-15-8-14(18-21-10-16(11-22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h1-8,10-11H,12H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H13N3O3/c20-9-15-8-14(18-21-10-16(11-22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h1-8,10-11H,12H2,(H,23,24)

AuxInfo 1/1/N:2,3,4,6,7,5,8,9,1,10,11,19,15,13,12,14,16,17,18,20,21,22,23,24,25/E:(2,3)(4,5)(10,11)(21,22)(23,24)/F:2,3,4,6,7,5,8,9,1,10,11,19,15,13,12,14,16,17,18,20,21,22,24,23,25/E:(2,3)(4,5)(10,11)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s1s9;s5d9;d10s11;d6s7;s8d12;s13;s14;s15;t1;s10d17;d11s17;d18;s18;s16s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:5.2005,.9926,0;5.2253,7.0106,0;6.0913,6.5106,0;4.3563,6.5156,0;2.6023,2.5026,0;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;;5.2195,5.0002,0;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;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;5.2267,7.5106,0;6.5247,6.76,0;3.9244,6.7675,0;2.1696,2.7532,0;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;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5187940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.sdf

Formula	C₁₉H₁₃N₃O₃
MW	331.33
InChIKey	FNASDEOZKMHGGC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
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	0.77
logP	3.29248
PSA	96.1
MR	90.1213
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.88082
PM7_Total_Energy_ev	-3952.04989
PM7_Electronic_Energy_ev	-26904.44245
PM7_Dipole_Debye	3.76597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	353.91
PM7_COSMO_Volue_cubic_ang	383.06
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.7135
PM7_Electronigativity_ev	5.7135
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	4.092275573523881
OPENEYE_Name	2-(4-benzyloxy-3-cyano-phenyl)pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCc2ccccc2)c3ncc(cn3)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1OCc1ccccc1)c1ncc(cn1)C(=O)O
InChI	1/C19H13N3O3/c20-9-15-8-14(18-21-10-16(11-22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h1-8,10-11H,12H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H13N3O3/c20-9-15-8-14(18-21-10-16(11-22-18)19(23)24)6-7-17(15)25-12-13-4-2-1-3-5-13/h1-8,10-11H,12H2,(H,23,24)
AuxInfo	1/1/N:2,3,4,6,7,5,8,9,1,10,11,19,15,13,12,14,16,17,18,20,21,22,23,24,25/E:(2,3)(4,5)(10,11)(21,22)(23,24)/F:2,3,4,6,7,5,8,9,1,10,11,19,15,13,12,14,16,17,18,20,21,22,24,23,25/E:(2,3)(4,5)(10,11)(21,22)/rA:38nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s1s9;s5d9;d10s11;d6s7;s8d12;s13;s14;s15;t1;s10d17;d11s17;d18;s18;s16s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;/rC:5.2005,.9926,0;5.2253,7.0106,0;6.0913,6.5106,0;4.3563,6.5156,0;2.6023,2.5026,0;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;;5.2195,5.0002,0;4.3462,2.5028,0;1.7348,1.0051,0;-.8653,-.5012,0;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;5.2267,7.5106,0;6.5247,6.76,0;3.9244,6.7675,0;2.1696,2.7532,0;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;5.7166,3.9988,0;4.7166,4.0017,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5187940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187940.sdf