CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193813_p0 (2536364)

Formula C₁₆H₁₅N₅O₂

MW 309.33

InChIKey GKUREZLQNRWCNT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.3879

PSA 103.02

MR 85.5536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.17115

PM7_Total_Energy_ev -3687.87558

PM7_Electronic_Energy_ev -26123.54967

PM7_Dipole_Debye 4.16419

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 330.63

PM7_COSMO_Volue_cubic_ang 354.69

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 3.6444964108031273

OPENEYE_Name ~{N}-[6-(2-aminoethoxy)-8-quinolyl]pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCCN

Canonical_SMILES NCCOc1cc(NC(=O)c2cnccn2)c2c(c1)cccn2

InChI 1/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/f/h21H

InChI_3D 1S/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)

AuxInfo 1/1/N:1,2,15,5,6,7,16,3,4,8,9,12,11,13,10,14,20,17,19,18,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s15;s6d8;d5s10;s7d13;s15;s11s14;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s20;s20;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4275,-3.7506,0;-1.2935,-3.7519,0;1.3037,2.7685,0;

Duplicates CHEMBL5193813_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.sdf

Formula	C₁₆H₁₅N₅O₂
MW	309.33
InChIKey	GKUREZLQNRWCNT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.3879
PSA	103.02
MR	85.5536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.17115
PM7_Total_Energy_ev	-3687.87558
PM7_Electronic_Energy_ev	-26123.54967
PM7_Dipole_Debye	4.16419
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	330.63
PM7_COSMO_Volue_cubic_ang	354.69
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	3.6444964108031273
OPENEYE_Name	~{N}-[6-(2-aminoethoxy)-8-quinolyl]pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCCN
Canonical_SMILES	NCCOc1cc(NC(=O)c2cnccn2)c2c(c1)cccn2
InChI	1/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/f/h21H
InChI_3D	1S/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)
AuxInfo	1/1/N:1,2,15,5,6,7,16,3,4,8,9,12,11,13,10,14,20,17,19,18,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s15;s6d8;d5s10;s7d13;s15;s11s14;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s20;s20;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.4275,-3.7506,0;-1.2935,-3.7519,0;1.3037,2.7685,0;
Duplicates	CHEMBL5193813_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p0.sdf