CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190755_p0 (2533012)

Formula C₂₁H₂₃N₅O₃

MW 393.44

InChIKey VPEJPTMHZQMFGS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 2.3074

PSA 89.47

MR 112.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.26547

PM7_Total_Energy_ev -4705.25993

PM7_Electronic_Energy_ev -37662.86484

PM7_Dipole_Debye 3.82309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 416.78

PM7_COSMO_Volue_cubic_ang 456.6

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 3.431539469984535

OPENEYE_Name 5-methyl-~{N}-[6-(2-morpholinoethoxy)-8-quinolyl]pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)OCCN4CCOCC4

Canonical_SMILES Cc1cnc(cn1)C(=O)Nc1cc(OCCN2CCOCC2)cc2c1nccc2

InChI 1/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)

AuxInfo 1/1/N:19,1,2,5,15,16,20,17,18,21,3,4,7,6,13,8,11,10,12,9,14,22,24,23,26,25,27,28,29/E:(5,6)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;;;s15;s16;s13;;s20;d5s9;d7s12;s6d13;s15s16s20;s10s14;d14;s17s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;.0073,-3.9975,0;-1.7277,-4,0;.0088,-5.0027,0;-1.7262,-5.0052,0;.0087,7.0234,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8579,-5.5117,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;.1767,-3.5271,0;.4999,-4.0831,0;-2.22,-4.0871,0;-1.8985,-3.5301,0;.5009,-4.9142,0;.1824,-5.4716,0;-1.8984,-5.4747,0;-2.2185,-4.9182,0;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;

Duplicates CHEMBL5190755_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.sdf

Formula	C₂₁H₂₃N₅O₃
MW	393.44
InChIKey	VPEJPTMHZQMFGS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	2.3074
PSA	89.47
MR	112.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.26547
PM7_Total_Energy_ev	-4705.25993
PM7_Electronic_Energy_ev	-37662.86484
PM7_Dipole_Debye	3.82309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	416.78
PM7_COSMO_Volue_cubic_ang	456.6
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	3.431539469984535
OPENEYE_Name	5-methyl-~{N}-[6-(2-morpholinoethoxy)-8-quinolyl]pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnc(cn3)C)OCCN4CCOCC4
Canonical_SMILES	Cc1cnc(cn1)C(=O)Nc1cc(OCCN2CCOCC2)cc2c1nccc2
InChI	1/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H23N5O3/c1-15-13-24-19(14-23-15)21(27)25-18-12-17(11-16-3-2-4-22-20(16)18)29-10-7-26-5-8-28-9-6-26/h2-4,11-14H,5-10H2,1H3,(H,25,27)
AuxInfo	1/1/N:19,1,2,5,15,16,20,17,18,21,3,4,7,6,13,8,11,10,12,9,14,22,24,23,26,25,27,28,29/E:(5,6)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s8;s4d9;s3d4;d6;s7;s12;;;s15;s16;s13;;s20;d5s9;d7s12;s6d13;s15s16s20;s10s14;d14;s17s18;s11s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.8651,4.5223,0;.8742,5.5197,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0044,6.0234,0;.0047,3.0185,0;.0073,-3.9975,0;-1.7277,-4,0;.0088,-5.0027,0;-1.7262,-5.0052,0;.0087,7.0234,0;-.8624,-2.5013,0;-.8638,-1.5013,0;2.6125,1.5125,0;.87,4.5197,0;-.8695,5.5272,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8579,-5.5117,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-1.2977,4.2716,0;1.3079,5.7685,0;.1767,-3.5271,0;.4999,-4.0831,0;-2.22,-4.0871,0;-1.8985,-3.5301,0;.5009,-4.9142,0;.1824,-5.4716,0;-1.8984,-5.4747,0;-2.2185,-4.9182,0;-.4913,7.0256,0;.5087,7.0213,0;.0108,7.5234,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;
Duplicates	CHEMBL5190755_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190755_p0.sdf