CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185446_p0_t1 (2527235)

Formula C₂₀H₂₄N₇O₄

MW 426.45

InChIKey OLBXLYQXVNJKIQ-ZBRKGGPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.71

logP 3.1972

PSA 145.92

MR 123.662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.94733

PM7_Total_Energy_ev -5251.57432

PM7_Electronic_Energy_ev -43266.08626

PM7_Dipole_Debye 22.11268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.506

PM7_LUMO_Energy_ev -4.235

PM7_COSMO_Area_square_ang 441.47

PM7_COSMO_Volue_cubic_ang 496.38

PM7_Electron_Affinity_ev 4.235

PM7_Ionization_Energy_ev 11.506

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -7.8705

PM7_Electronigativity_ev 7.8705

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 8.519429273827534

OPENEYE_Name dimethyl-[3-[[7-nitro-3-[(4-nitrophenyl)methylamino]quinoxalin-2-yl]amino]propyl]ammonium

SMILES c1cc(ccc1CNc2c(nc3cc(ccc3n2)N(=O)=O)NCCC[NH+](C)C)N(=O)=O

Canonical_SMILES C[NH+](CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)N(=O)=O)N(=O)=O)C

InChI 1/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/p+1/fC20H24N7O4/h21-22,25H/q+1

InChI_3D 1S/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/p+1

AuxInfo 1/1/N:15,16,18,1,2,4,5,6,3,19,20,7,17,8,11,12,9,10,14,13,24,23,21,22,27,25,26,28,29,30,31/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;;s8;;s18;s18;s9d13;s10d14;s13s17;s14s19;s11;s12;s15s16s20;d25;d25;d26;d26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s27;/rC:3.4712,2.9997,0;5.2062,3.0002,0;.8679,.5078,0;3.4709,4.0049,0;5.2059,4.0054,0;;.8679,-1.5035,0;4.3389,2.5024,0;1.7358,0,0;1.7371,-1.0057,0;4.3383,4.5128,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.3403,-5.5035,0;4.3402,-6.5036,0;4.3391,1.5024,0;4.3405,-3.5036,0;4.3406,-2.5036,0;4.3404,-4.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;4.338,5.5128,0;-.8653,-1.5069,0;4.3403,-5.5036,0;3.4719,6.0126,0;5.2039,6.0131,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.0386,2.749,0;5.6389,2.7497,0;.8679,1.0078,0;3.0371,4.2535,0;5.6396,4.2542,0;-.4337,.2487,0;.8677,-2.0035,0;3.3402,-6.0035,0;3.3404,-5.0035,0;2.8403,-5.5034,0;3.8402,-6.5035,0;4.8402,-6.5037,0;4.3401,-7.0036,0;4.8391,1.5026,0;3.8391,1.5023,0;3.8405,-3.5035,0;4.8405,-3.5037,0;4.8406,-2.5037,0;3.8406,-2.5035,0;3.8404,-4.5035,0;4.8404,-4.5037,0;4.7725,.2525,0;4.7738,-1.2537,0;4.8403,-5.5037,0;

Duplicates CHEMBL5185446_p0_t1;CHEMBL5185446_p7_t0;CHEMBL5185446_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.sdf

Formula	C₂₀H₂₄N₇O₄
MW	426.45
InChIKey	OLBXLYQXVNJKIQ-ZBRKGGPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.71
logP	3.1972
PSA	145.92
MR	123.662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.94733
PM7_Total_Energy_ev	-5251.57432
PM7_Electronic_Energy_ev	-43266.08626
PM7_Dipole_Debye	22.11268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.506
PM7_LUMO_Energy_ev	-4.235
PM7_COSMO_Area_square_ang	441.47
PM7_COSMO_Volue_cubic_ang	496.38
PM7_Electron_Affinity_ev	4.235
PM7_Ionization_Energy_ev	11.506
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-7.8705
PM7_Electronigativity_ev	7.8705
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	8.519429273827534
OPENEYE_Name	dimethyl-[3-[[7-nitro-3-[(4-nitrophenyl)methylamino]quinoxalin-2-yl]amino]propyl]ammonium
SMILES	c1cc(ccc1CNc2c(nc3cc(ccc3n2)N(=O)=O)NCCC[NH+](C)C)N(=O)=O
Canonical_SMILES	C[NH+](CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)N(=O)=O)N(=O)=O)C
InChI	1/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/p+1/fC20H24N7O4/h21-22,25H/q+1
InChI_3D	1S/C20H23N7O4/c1-25(2)11-3-10-21-19-20(22-13-14-4-6-15(7-5-14)26(28)29)23-17-9-8-16(27(30)31)12-18(17)24-19/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,24)(H,22,23)/p+1
AuxInfo	1/1/N:15,16,18,1,2,4,5,6,3,19,20,7,17,8,11,12,9,10,14,13,24,23,21,22,27,25,26,28,29,30,31/E:(1,2)(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:26.5,27.5/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s13;;;s8;;s18;s18;s9d13;s10d14;s13s17;s14s19;s11;s12;s15s16s20;d25;d25;d26;d26;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s27;/rC:3.4712,2.9997,0;5.2062,3.0002,0;.8679,.5078,0;3.4709,4.0049,0;5.2059,4.0054,0;;.8679,-1.5035,0;4.3389,2.5024,0;1.7358,0,0;1.7371,-1.0057,0;4.3383,4.5128,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;3.3403,-5.5035,0;4.3402,-6.5036,0;4.3391,1.5024,0;4.3405,-3.5036,0;4.3406,-2.5036,0;4.3404,-4.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;4.338,5.5128,0;-.8653,-1.5069,0;4.3403,-5.5036,0;3.4719,6.0126,0;5.2039,6.0131,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.0386,2.749,0;5.6389,2.7497,0;.8679,1.0078,0;3.0371,4.2535,0;5.6396,4.2542,0;-.4337,.2487,0;.8677,-2.0035,0;3.3402,-6.0035,0;3.3404,-5.0035,0;2.8403,-5.5034,0;3.8402,-6.5035,0;4.8402,-6.5037,0;4.3401,-7.0036,0;4.8391,1.5026,0;3.8391,1.5023,0;3.8405,-3.5035,0;4.8405,-3.5037,0;4.8406,-2.5037,0;3.8406,-2.5035,0;3.8404,-4.5035,0;4.8404,-4.5037,0;4.7725,.2525,0;4.7738,-1.2537,0;4.8403,-5.5037,0;
Duplicates	CHEMBL5185446_p0_t1;CHEMBL5185446_p7_t0;CHEMBL5185446_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185446_p0_t1.sdf