CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188474 (2530464)

Formula C₁₂H₇N₃O₃

MW 241.21

InChIKey VOTYACWGEBXYPQ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP 1.41908

PSA 107.1

MR 61.1653

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.78023

PM7_Total_Energy_ev -3011.8814

PM7_Electronic_Energy_ev -17022.48389

PM7_Dipole_Debye 4.1773

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.993

PM7_LUMO_Energy_ev -1.832

PM7_COSMO_Area_square_ang 255.56

PM7_COSMO_Volue_cubic_ang 266.12

PM7_Electron_Affinity_ev 1.832

PM7_Ionization_Energy_ev 9.993

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.9125

PM7_Electronigativity_ev 5.9125

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 4.28350156230854

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

SMILES C(#N)c1cc(ccc1O)c2ncc(cn2)C(=O)O

Canonical_SMILES N#Cc1cc(ccc1O)c1ncc(cn1)C(=O)O

InChI 1/C12H7N3O3/c13-4-8-3-7(1-2-10(8)16)11-14-5-9(6-15-11)12(17)18/h1-3,5-6,16H,(H,17,18)/f/h17H

InChI_3D 1S/C12H7N3O3/c13-4-8-3-7(1-2-10(8)16)11-14-5-9(6-15-11)12(17)18/h1-3,5-6,16H,(H,17,18)

AuxInfo 1/1/N:2,3,4,1,5,6,8,7,9,10,11,12,13,14,15,17,16,18/E:(5,6)(14,15)(17,18)/F:2,3,4,1,5,6,8,7,9,10,11,12,13,14,15,17,18,16/E:(5,6)(14,15)/rA:25nCCCCCCCCCCCCNNNOOOHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;t1;s5d11;d6s11;d12;s10;s12;s2;s3;s4;s5;s6;s17;s18;/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;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;5.2137,3.0003,0;-.864,-1.5012,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;5.2151,3.5003,0;-1.2966,-1.7518,0;

Duplicates CHEMBL5188474

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.sdf

Formula	C₁₂H₇N₃O₃
MW	241.21
InChIKey	VOTYACWGEBXYPQ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	1.41908
PSA	107.1
MR	61.1653
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.78023
PM7_Total_Energy_ev	-3011.8814
PM7_Electronic_Energy_ev	-17022.48389
PM7_Dipole_Debye	4.1773
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.993
PM7_LUMO_Energy_ev	-1.832
PM7_COSMO_Area_square_ang	255.56
PM7_COSMO_Volue_cubic_ang	266.12
PM7_Electron_Affinity_ev	1.832
PM7_Ionization_Energy_ev	9.993
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.9125
PM7_Electronigativity_ev	5.9125
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	4.28350156230854
OPENEYE_Name	2-(3-cyano-4-hydroxy-phenyl)pyrimidine-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1O)c2ncc(cn2)C(=O)O
Canonical_SMILES	N#Cc1cc(ccc1O)c1ncc(cn1)C(=O)O
InChI	1/C12H7N3O3/c13-4-8-3-7(1-2-10(8)16)11-14-5-9(6-15-11)12(17)18/h1-3,5-6,16H,(H,17,18)/f/h17H
InChI_3D	1S/C12H7N3O3/c13-4-8-3-7(1-2-10(8)16)11-14-5-9(6-15-11)12(17)18/h1-3,5-6,16H,(H,17,18)
AuxInfo	1/1/N:2,3,4,1,5,6,8,7,9,10,11,12,13,14,15,17,16,18/E:(5,6)(14,15)(17,18)/F:2,3,4,1,5,6,8,7,9,10,11,12,13,14,15,17,18,16/E:(5,6)(14,15)/rA:25nCCCCCCCCCCCCNNNOOOHHHHHHH/rB:;d2;;;;s1s4;s2d4;d5s6;s3d7;s8;s9;t1;s5d11;d6s11;d12;s10;s12;s2;s3;s4;s5;s6;s17;s18;/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;6.0636,.4876,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;5.2137,3.0003,0;-.864,-1.5012,0;2.1696,2.7532,0;3.4742,3.5027,0;3.4632,.4976,0;-.4337,1.2538,0;.8674,-.9976,0;5.2151,3.5003,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL5188474
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188474.sdf