CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198566 (2541491)

Formula C₁₅H₁₃N₃O₂

MW 267.29

InChIKey RAXVFROPBVPRDH-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 2.5581

PSA 89.1

MR 75.9249

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.30153

PM7_Total_Energy_ev -3166.45228

PM7_Electronic_Energy_ev -20883.66496

PM7_Dipole_Debye 3.07313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 282.59

PM7_COSMO_Volue_cubic_ang 306.36

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.1311423140888572

OPENEYE_Name (2~{E})-2-[(2-aminopyrimidin-5-yl)methylene]-5-hydroxy-tetralin-1-one

SMILES c1cc2c(c(c1)O)CCC(=Cc3cnc(nc3)N)C2=O

Canonical_SMILES Nc1ncc(cn1)/C=C/1CCc2c(C1=O)cccc2O

InChI 1/C15H13N3O2/c16-15-17-7-9(8-18-15)6-10-4-5-11-12(14(10)20)2-1-3-13(11)19/h1-3,6-8,19H,4-5H2,(H2,16,17,18)/f/h16H2

InChI_3D 1S/C15H13N3O2/c16-15-17-7-9(8-18-15)6-10-4-5-11-12(14(10)20)2-1-3-13(11)19/h1-3,6-8,19H,4-5H2,(H2,16,17,18)/b10-6+

AuxInfo 1/1/N:1,2,3,15,14,13,4,5,7,12,8,6,9,11,10,18,16,17,20,19/E:(7,8)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d6;d3s8;;s6;s11;s7w12;s8;s12s14;s4d10;d5s10;s10;d11;s9;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s18;s18;s20;/rC:-3.2484,-4.8875,0;-3.2469,-3.8869,0;-2.3769,-5.3892,0;0,1.0051,0;.8674,-.4976,0;-2.3818,-3.382,0;;-1.5109,-3.8849,0;-1.5038,-4.8904,0;1.7348,1.0051,0;-2.3818,-2.382,0;-1.513,-1.8771,0;-1.5143,-.8771,0;-.64,-3.3877,0;-.642,-2.38,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-3.2485,-1.8832,0;-.6371,-5.3893,0;-3.6815,-5.1374,0;-3.6803,-3.6376,0;-2.3777,-5.8892,0;-.4337,1.2538,0;.8674,-.9976,0;-1.9477,-.6277,0;-.4702,-3.8579,0;-.1475,-3.301,0;-.1495,-2.4661,0;-.4713,-1.91,0;3.2543,2.3757,0;3.6852,1.6245,0;-.6365,-5.8893,0;

Duplicates CHEMBL5198566

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.sdf

Formula	C₁₅H₁₃N₃O₂
MW	267.29
InChIKey	RAXVFROPBVPRDH-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	2.5581
PSA	89.1
MR	75.9249
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.30153
PM7_Total_Energy_ev	-3166.45228
PM7_Electronic_Energy_ev	-20883.66496
PM7_Dipole_Debye	3.07313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	282.59
PM7_COSMO_Volue_cubic_ang	306.36
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.1311423140888572
OPENEYE_Name	(2~{E})-2-[(2-aminopyrimidin-5-yl)methylene]-5-hydroxy-tetralin-1-one
SMILES	c1cc2c(c(c1)O)CCC(=Cc3cnc(nc3)N)C2=O
Canonical_SMILES	Nc1ncc(cn1)/C=C/1CCc2c(C1=O)cccc2O
InChI	1/C15H13N3O2/c16-15-17-7-9(8-18-15)6-10-4-5-11-12(14(10)20)2-1-3-13(11)19/h1-3,6-8,19H,4-5H2,(H2,16,17,18)/f/h16H2
InChI_3D	1S/C15H13N3O2/c16-15-17-7-9(8-18-15)6-10-4-5-11-12(14(10)20)2-1-3-13(11)19/h1-3,6-8,19H,4-5H2,(H2,16,17,18)/b10-6+
AuxInfo	1/1/N:1,2,3,15,14,13,4,5,7,12,8,6,9,11,10,18,16,17,20,19/E:(7,8)(17,18)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4s5;d6;d3s8;;s6;s11;s7w12;s8;s12s14;s4d10;d5s10;s10;d11;s9;s1;s2;s3;s4;s5;s13;s14;s14;s15;s15;s18;s18;s20;/rC:-3.2484,-4.8875,0;-3.2469,-3.8869,0;-2.3769,-5.3892,0;0,1.0051,0;.8674,-.4976,0;-2.3818,-3.382,0;;-1.5109,-3.8849,0;-1.5038,-4.8904,0;1.7348,1.0051,0;-2.3818,-2.382,0;-1.513,-1.8771,0;-1.5143,-.8771,0;-.64,-3.3877,0;-.642,-2.38,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-3.2485,-1.8832,0;-.6371,-5.3893,0;-3.6815,-5.1374,0;-3.6803,-3.6376,0;-2.3777,-5.8892,0;-.4337,1.2538,0;.8674,-.9976,0;-1.9477,-.6277,0;-.4702,-3.8579,0;-.1475,-3.301,0;-.1495,-2.4661,0;-.4713,-1.91,0;3.2543,2.3757,0;3.6852,1.6245,0;-.6365,-5.8893,0;
Duplicates	CHEMBL5198566
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198566.sdf