CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199710_p0 (2542698)

Formula C₁₉H₂₂N₄O₂

MW 338.41

InChIKey PHDWBDSIYFEJLC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.8649

PSA 54.63

MR 104.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.992

PM7_Total_Energy_ev -3963.79675

PM7_Electronic_Energy_ev -31303.97881

PM7_Dipole_Debye 1.94362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 359.49

PM7_COSMO_Volue_cubic_ang 411.49

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.4957079144967906

OPENEYE_Name 2-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-1-yl]pyrazine

SMILES c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)c4cnccn4

Canonical_SMILES COc1cc2c(coc2cc1C)CN1CCN(CC1)c1cnccn1

InChI 1/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3

InChI_3D 1S/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3

AuxInfo 1/0/N:17,18,3,4,15,16,13,14,2,1,5,19,6,8,9,7,11,10,12,20,21,23,22,25,24/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d6s7;d2s7;s1d8;s5;;;s13;s14;s8;;s9;s3d5;s4d12;s12s13s14;s15s16s19;s6s10;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:5.5251,5.2466,0;7.4939,5.6593,0;;0,1.0051,0;1.7348,0,0;6.9999,3.0854,0;6.1892,4.4989,0;6.8187,6.4046,0;6.081,3.4976,0;7.1748,4.7055,0;5.8343,6.1983,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.3593,8.069,0;4.1877,6.7358,0;5.2135,3.0002,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;7.6757,3.8319,0;5.1662,6.9423,0;5.0357,5.1443,0;7.9833,5.7618,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;7.1025,2.596,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.8837,8.2235,0;7.8348,7.9145,0;7.5137,8.5445,0;4.291,6.2466,0;4.0845,7.225,0;3.6985,6.6325,0;4.9648,3.4339,0;5.4623,2.5664,0;

Duplicates CHEMBL5199710_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.sdf

Formula	C₁₉H₂₂N₄O₂
MW	338.41
InChIKey	PHDWBDSIYFEJLC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.8649
PSA	54.63
MR	104.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.992
PM7_Total_Energy_ev	-3963.79675
PM7_Electronic_Energy_ev	-31303.97881
PM7_Dipole_Debye	1.94362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	359.49
PM7_COSMO_Volue_cubic_ang	411.49
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.4957079144967906
OPENEYE_Name	2-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-1-yl]pyrazine
SMILES	c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)c4cnccn4
Canonical_SMILES	COc1cc2c(coc2cc1C)CN1CCN(CC1)c1cnccn1
InChI	1/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3
InChI_3D	1S/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3
AuxInfo	1/0/N:17,18,3,4,15,16,13,14,2,1,5,19,6,8,9,7,11,10,12,20,21,23,22,25,24/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d6s7;d2s7;s1d8;s5;;;s13;s14;s8;;s9;s3d5;s4d12;s12s13s14;s15s16s19;s6s10;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:5.5251,5.2466,0;7.4939,5.6593,0;;0,1.0051,0;1.7348,0,0;6.9999,3.0854,0;6.1892,4.4989,0;6.8187,6.4046,0;6.081,3.4976,0;7.1748,4.7055,0;5.8343,6.1983,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.3593,8.069,0;4.1877,6.7358,0;5.2135,3.0002,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;7.6757,3.8319,0;5.1662,6.9423,0;5.0357,5.1443,0;7.9833,5.7618,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;7.1025,2.596,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.8837,8.2235,0;7.8348,7.9145,0;7.5137,8.5445,0;4.291,6.2466,0;4.0845,7.225,0;3.6985,6.6325,0;4.9648,3.4339,0;5.4623,2.5664,0;
Duplicates	CHEMBL5199710_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.sdf