CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195574_p0 (2538306)

Formula C₂₀H₂₀N₆O

MW 360.42

InChIKey YNLFKAHBQKICHZ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.1245

PSA 80.91

MR 112.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.43231

PM7_Total_Energy_ev -4137.58219

PM7_Electronic_Energy_ev -32945.5601

PM7_Dipole_Debye 3.20991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 372.78

PM7_COSMO_Volue_cubic_ang 422.46

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 6.904

PM7_Global_Hardness_ev 3.452

PM7_Global_Softness_ev 0.28968713789107764

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -0.863

PM7_Electrophilicity_ev 3.534704519119351

OPENEYE_Name 4-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

SMILES c1ccc2c(c1)ncc(n2)CN3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)c(ccc2)N1CCN(CC1)Cc1cnc2c(n1)cccc2

InChI 1/C20H20N6O/c27-20-23-17-6-3-7-18(19(17)24-20)26-10-8-25(9-11-26)13-14-12-21-15-4-1-2-5-16(15)22-14/h1-7,12H,8-11,13H2,(H2,23,24,27)/f/h23-24H

InChI_3D 1S/C20H20N6O/c27-20-23-17-6-3-7-18(19(17)24-20)26-10-8-25(9-11-26)13-14-12-21-15-4-1-2-5-16(15)22-14/h1-7,12H,8-11,13H2,(H2,23,24,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,18,19,16,17,8,20,14,9,10,11,12,13,15,21,22,23,24,26,25,27/E:(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6;d7;d11s12;s8;;;;s16;s17;s14;d8s9;s10d14;s11s15;s13s15;s12s16s17;s18s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;0,-1.0057,0;9.5497,-3.5085,0;.8679,.5078,0;.8679,-1.5035,0;9.556,-4.5141,0;8.6784,-3.006,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;8.6824,-5.0123,0;7.8135,-3.5091,0;7.81,-4.5091,0;3.4748,-1.0035,0;7.4718,-6.1032,0;6.0828,-3.5113,0;6.9504,-2.009,0;5.2124,-3.0086,0;6.08,-1.5064,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;8.4733,-5.9974,0;7.0618,-5.1833,0;6.9475,-3.009,0;5.2067,-2.0037,0;6.9723,-6.9695,0;-.4337,.2487,0;-.4327,-1.2563,0;9.9819,-3.257,0;.8679,1.0078,0;.8677,-2.0035,0;9.9891,-4.7639,0;8.6775,-2.506,0;3.9064,.2523,0;6.4049,-3.8938,0;5.7617,-3.8946,0;7.1219,-1.5393,0;7.4426,-2.0968,0;5.0423,-3.4788,0;4.7197,-2.9237,0;5.7601,-1.1221,0;6.4022,-1.124,0;4.5908,-1.0706,0;4.0907,-1.9366,0;8.808,-6.3688,0;6.5727,-5.0795,0;

Duplicates CHEMBL5195574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.sdf

Formula	C₂₀H₂₀N₆O
MW	360.42
InChIKey	YNLFKAHBQKICHZ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.1245
PSA	80.91
MR	112.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.43231
PM7_Total_Energy_ev	-4137.58219
PM7_Electronic_Energy_ev	-32945.5601
PM7_Dipole_Debye	3.20991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	372.78
PM7_COSMO_Volue_cubic_ang	422.46
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	6.904
PM7_Global_Hardness_ev	3.452
PM7_Global_Softness_ev	0.28968713789107764
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-0.863
PM7_Electrophilicity_ev	3.534704519119351
OPENEYE_Name	4-[4-(quinoxalin-2-ylmethyl)piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILES	c1ccc2c(c1)ncc(n2)CN3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)c(ccc2)N1CCN(CC1)Cc1cnc2c(n1)cccc2
InChI	1/C20H20N6O/c27-20-23-17-6-3-7-18(19(17)24-20)26-10-8-25(9-11-26)13-14-12-21-15-4-1-2-5-16(15)22-14/h1-7,12H,8-11,13H2,(H2,23,24,27)/f/h23-24H
InChI_3D	1S/C20H20N6O/c27-20-23-17-6-3-7-18(19(17)24-20)26-10-8-25(9-11-26)13-14-12-21-15-4-1-2-5-16(15)22-14/h1-7,12H,8-11,13H2,(H2,23,24,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,18,19,16,17,8,20,14,9,10,11,12,13,15,21,22,23,24,26,25,27/E:(8,9)(10,11)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6;d7;d11s12;s8;;;;s16;s17;s14;d8s9;s10d14;s11s15;s13s15;s12s16s17;s18s19s20;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:;0,-1.0057,0;9.5497,-3.5085,0;.8679,.5078,0;.8679,-1.5035,0;9.556,-4.5141,0;8.6784,-3.006,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;8.6824,-5.0123,0;7.8135,-3.5091,0;7.81,-4.5091,0;3.4748,-1.0035,0;7.4718,-6.1032,0;6.0828,-3.5113,0;6.9504,-2.009,0;5.2124,-3.0086,0;6.08,-1.5064,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;8.4733,-5.9974,0;7.0618,-5.1833,0;6.9475,-3.009,0;5.2067,-2.0037,0;6.9723,-6.9695,0;-.4337,.2487,0;-.4327,-1.2563,0;9.9819,-3.257,0;.8679,1.0078,0;.8677,-2.0035,0;9.9891,-4.7639,0;8.6775,-2.506,0;3.9064,.2523,0;6.4049,-3.8938,0;5.7617,-3.8946,0;7.1219,-1.5393,0;7.4426,-2.0968,0;5.0423,-3.4788,0;4.7197,-2.9237,0;5.7601,-1.1221,0;6.4022,-1.124,0;4.5908,-1.0706,0;4.0907,-1.9366,0;8.808,-6.3688,0;6.5727,-5.0795,0;
Duplicates	CHEMBL5195574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p0.sdf