CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199710_p7 (2542699)

Formula C₁₉H₂₃N₄O₂

MW 339.42

InChIKey PHDWBDSIYFEJLC-MKPIZVRPNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.0791

PSA 55.83

MR 104.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.76126

PM7_Total_Energy_ev -3971.05492

PM7_Electronic_Energy_ev -31640.44114

PM7_Dipole_Debye 3.40301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.002

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 363.24

PM7_COSMO_Volue_cubic_ang 413.62

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 12.002

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -7.98

PM7_Electronigativity_ev 7.98

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 7.916509199403282

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

SMILES c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)c4cnccn4

Canonical_SMILES COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC19H23N4O2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.7372,6.0654,0;4.9771,7.6494,0;;0,1.0051,0;1.7348,0,0;6.2575,5.3626,0;4.7268,5.9214,0;3.9804,7.7844,0;5.2891,5.0859,0;5.3475,6.7144,0;3.3605,6.9924,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;3.604,8.7108,0;1.0121,6.4467,0;4.9462,4.1465,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;6.2934,6.369,0;1.6274,7.235,0;3.4288,5.6718,0;5.2853,8.0431,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.6512,5.0545,0;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;4.0672,8.8991,0;3.1407,8.5226,0;3.4157,9.174,0;1.4063,6.1391,0;.618,6.7543,0;.7045,6.0525,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;

Duplicates CHEMBL5199710_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.sdf

Formula	C₁₉H₂₃N₄O₂
MW	339.42
InChIKey	PHDWBDSIYFEJLC-MKPIZVRPNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.0791
PSA	55.83
MR	104.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.76126
PM7_Total_Energy_ev	-3971.05492
PM7_Electronic_Energy_ev	-31640.44114
PM7_Dipole_Debye	3.40301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.002
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	363.24
PM7_COSMO_Volue_cubic_ang	413.62
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	12.002
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-7.98
PM7_Electronigativity_ev	7.98
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	7.916509199403282
OPENEYE_Name	2-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-4-ium-1-yl]pyrazine
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)c4cnccn4
Canonical_SMILES	COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC19H23N4O2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:3.7372,6.0654,0;4.9771,7.6494,0;;0,1.0051,0;1.7348,0,0;6.2575,5.3626,0;4.7268,5.9214,0;3.9804,7.7844,0;5.2891,5.0859,0;5.3475,6.7144,0;3.3605,6.9924,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;3.604,8.7108,0;1.0121,6.4467,0;4.9462,4.1465,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;6.2934,6.369,0;1.6274,7.235,0;3.4288,5.6718,0;5.2853,8.0431,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.6512,5.0545,0;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;4.0672,8.8991,0;3.1407,8.5226,0;3.4157,9.174,0;1.4063,6.1391,0;.618,6.7543,0;.7045,6.0525,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0;
Duplicates	CHEMBL5199710_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.sdf