CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195574_p7 (2538307)

Formula C₂₀H₂₁N₆O

MW 361.43

InChIKey YNLFKAHBQKICHZ-LKYXDKNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.3387

PSA 82.11

MR 113.725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.03229

PM7_Total_Energy_ev -4144.75903

PM7_Electronic_Energy_ev -33678.96062

PM7_Dipole_Debye 7.55596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -4.709

PM7_COSMO_Area_square_ang 372.78

PM7_COSMO_Volue_cubic_ang 427.56

PM7_Electron_Affinity_ev 4.709

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -7.8915

PM7_Electronigativity_ev 7.8915

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 9.78409619010212

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

SMILES c1ccc2c(c1)ncc(n2)C[NH+]3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)c(ccc2)N1CC[NH+](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)/p+1/fC20H21N6O/h23-25H/q+1

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)/p+1

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:48nCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,-1.0057,0;8.2083,-6.3276,0;.8679,.5078,0;.8679,-1.5035,0;7.5652,-7.1008,0;7.8657,-5.382,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;6.5761,-6.919,0;6.88,-5.2095,0;6.233,-5.9721,0;3.4748,-1.0035,0;4.9474,-6.9734,0;5.5549,-4.0962,0;7.1863,-3.5062,0;5.2131,-3.151,0;6.8445,-2.561,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;5.7815,-7.5376,0;5.2265,-6.0057,0;6.5399,-4.2692,0;5.8562,-2.3788,0;4.0073,-7.3141,0;-.4337,.2487,0;-.4327,-1.2563,0;8.7008,-6.4138,0;.8679,1.0078,0;.8677,-2.0035,0;7.7355,-7.5709,0;8.1871,-4.999,0;3.9064,.2523,0;5.5548,-4.5962,0;5.0624,-4.1825,0;7.6201,-3.2575,0;7.5062,-3.8905,0;4.7801,-3.401,0;4.891,-2.7686,0;6.8475,-2.061,0;7.3372,-2.4762,0;4.5908,-1.0706,0;4.0907,-1.9366,0;5.7982,-8.0374,0;4.9193,-5.6112,0;6.0291,-1.9096,0;

Duplicates CHEMBL5195574_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.sdf

Formula	C₂₀H₂₁N₆O
MW	361.43
InChIKey	YNLFKAHBQKICHZ-LKYXDKNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.3387
PSA	82.11
MR	113.725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.03229
PM7_Total_Energy_ev	-4144.75903
PM7_Electronic_Energy_ev	-33678.96062
PM7_Dipole_Debye	7.55596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-4.709
PM7_COSMO_Area_square_ang	372.78
PM7_COSMO_Volue_cubic_ang	427.56
PM7_Electron_Affinity_ev	4.709
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-7.8915
PM7_Electronigativity_ev	7.8915
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	9.78409619010212
OPENEYE_Name	4-[4-(quinoxalin-2-ylmethyl)piperazin-4-ium-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILES	c1ccc2c(c1)ncc(n2)C[NH+]3CCN(CC3)c4cccc5c4[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)c(ccc2)N1CC[NH+](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)/p+1/fC20H21N6O/h23-25H/q+1
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)/p+1
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:48nCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;0,-1.0057,0;8.2083,-6.3276,0;.8679,.5078,0;.8679,-1.5035,0;7.5652,-7.1008,0;7.8657,-5.382,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;6.5761,-6.919,0;6.88,-5.2095,0;6.233,-5.9721,0;3.4748,-1.0035,0;4.9474,-6.9734,0;5.5549,-4.0962,0;7.1863,-3.5062,0;5.2131,-3.151,0;6.8445,-2.561,0;4.3408,-1.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;5.7815,-7.5376,0;5.2265,-6.0057,0;6.5399,-4.2692,0;5.8562,-2.3788,0;4.0073,-7.3141,0;-.4337,.2487,0;-.4327,-1.2563,0;8.7008,-6.4138,0;.8679,1.0078,0;.8677,-2.0035,0;7.7355,-7.5709,0;8.1871,-4.999,0;3.9064,.2523,0;5.5548,-4.5962,0;5.0624,-4.1825,0;7.6201,-3.2575,0;7.5062,-3.8905,0;4.7801,-3.401,0;4.891,-2.7686,0;6.8475,-2.061,0;7.3372,-2.4762,0;4.5908,-1.0706,0;4.0907,-1.9366,0;5.7982,-8.0374,0;4.9193,-5.6112,0;6.0291,-1.9096,0;
Duplicates	CHEMBL5195574_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195574_p7.sdf