CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196813 (2539644)

Formula C₁₅H₁₂N₄O

MW 264.29

InChIKey AWTDDVHKXYEGGQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.6585

PSA 67.77

MR 76.5132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.88576

PM7_Total_Energy_ev -3043.5043

PM7_Electronic_Energy_ev -20420.99628

PM7_Dipole_Debye 5.12323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 285.97

PM7_COSMO_Volue_cubic_ang 305.68

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.3261903516115527

OPENEYE_Name ~{N}-(2-methyl-8-quinolyl)pyrimidine-2-carboxamide

SMILES c1cc2ccc(nc2c(c1)NC(=O)c3ncccn3)C

Canonical_SMILES Cc1ccc2c(n1)c(ccc2)NC(=O)c1ncccn1

InChI 1/C15H12N4O/c1-10-6-7-11-4-2-5-12(13(11)18-10)19-15(20)14-16-8-3-9-17-14/h2-9H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H12N4O/c1-10-6-7-11-4-2-5-12(13(11)18-10)19-15(20)14-16-8-3-9-17-14/h2-9H,1H3,(H,19,20)

AuxInfo 1/1/N:15,1,6,2,4,5,3,7,8,12,9,11,10,13,14,16,17,18,19,20/E:(8,9)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;s2s3;d9;d4s10;s5;;s13;s12;s7d13;d8s13;s10d12;s11s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;-.0042,6.0234,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;.0047,4.0185,0;.0047,3.0185,0;4.3535,1.4968,0;.8764,4.5185,0;-.8672,4.5185,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.3011,5.7673,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;1.3037,2.7685,0;

Duplicates CHEMBL5196813

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.sdf

Formula	C₁₅H₁₂N₄O
MW	264.29
InChIKey	AWTDDVHKXYEGGQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.6585
PSA	67.77
MR	76.5132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.88576
PM7_Total_Energy_ev	-3043.5043
PM7_Electronic_Energy_ev	-20420.99628
PM7_Dipole_Debye	5.12323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	285.97
PM7_COSMO_Volue_cubic_ang	305.68
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.3261903516115527
OPENEYE_Name	~{N}-(2-methyl-8-quinolyl)pyrimidine-2-carboxamide
SMILES	c1cc2ccc(nc2c(c1)NC(=O)c3ncccn3)C
Canonical_SMILES	Cc1ccc2c(n1)c(ccc2)NC(=O)c1ncccn1
InChI	1/C15H12N4O/c1-10-6-7-11-4-2-5-12(13(11)18-10)19-15(20)14-16-8-3-9-17-14/h2-9H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H12N4O/c1-10-6-7-11-4-2-5-12(13(11)18-10)19-15(20)14-16-8-3-9-17-14/h2-9H,1H3,(H,19,20)
AuxInfo	1/1/N:15,1,6,2,4,5,3,7,8,12,9,11,10,13,14,16,17,18,19,20/E:(8,9)(16,17)/F:m/E:m/rA:32nCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s6;s2s3;d9;d4s10;s5;;s13;s12;s7d13;d8s13;s10d12;s11s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s19;/rC:;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4805,-.0073,0;-.0042,6.0234,0;.8677,5.5234,0;-.8673,5.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;.0047,4.0185,0;.0047,3.0185,0;4.3535,1.4968,0;.8764,4.5185,0;-.8672,4.5185,0;2.6125,1.5125,0;.8707,2.5185,0;-.8614,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9121,-.2597,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.3011,5.7673,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;1.3037,2.7685,0;
Duplicates	CHEMBL5196813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196813.sdf