CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197562_p0_t1 (2540436)

Formula C₃₄H₄₂N₉O₃

MW 624.76

InChIKey COWDWOKGYBJBOK-QZCOOEFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5

logP 5.7496

PSA 135.68

MR 195.71

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.52204

PM7_Total_Energy_ev -7294.03099

PM7_Electronic_Energy_ev -81188.29972

PM7_Dipole_Debye 11.00272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -3.776

PM7_COSMO_Area_square_ang 587.64

PM7_COSMO_Volue_cubic_ang 778.2

PM7_Electron_Affinity_ev 3.776

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 5.934

PM7_Global_Hardness_ev 2.967

PM7_Global_Softness_ev 0.33704078193461406

PM7_Chemical_Potential_ev -6.743

PM7_Electronigativity_ev 6.743

PM7_Back_Donation_Energy_ev -0.74175

PM7_Electrophilicity_ev 7.662293394000674

OPENEYE_Name (~{E})-3-[4-(dimethylamino)phenyl]-~{N}-[4-[[[3-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-6-nitro-quinoxalin-2-yl]amino]methyl]phenyl]prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)Nc2ccc(cc2)CNc3c(nc4cc(ccc4n3)N(=O)=O)NCCC[NH+]5CCN(CC5)C)N(C)C

Canonical_SMILES CN1CC[NH+](CC1)CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)NC(=O)/C=C/c1ccc(cc1)N(C)C)N(=O)=O

InChI 1/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/p+1/fC34H42N9O3/h35-37,42H/q+1

InChI_3D 1S/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/p+1/b16-9+

AuxInfo 1/1/N:29,30,28,32,3,4,1,2,21,8,9,6,7,10,5,22,33,34,24,25,26,27,11,31,12,13,16,17,18,14,15,23,20,19,40,39,38,35,36,41,37,43,42,44,45,46/E:(1,2)(5,6)(7,8)(10,11)(12,13)(19,20)(21,22)(45,46)/F:m/E:m/CRV:43.5/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s8d9;s6d7;s10d11;;s19;s12;w21;s22;;;s24;s25;;;;s13;;s32;s32;s14d19;s15d20;s24s25s28;s16s23;s19s31;s20s33;s17s29s30;s18;s26s27s34;d23;d42;d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;s43;/rC:3.4725,9.0101,0;1.7375,9.0096,0;3.4712,2.9997,0;5.2062,3.0002,0;.8679,.5078,0;3.4723,10.0153,0;1.7373,10.0148,0;3.4709,4.0049,0;5.2059,4.0054,0;;.8679,-1.5035,0;2.6052,8.5124,0;4.3389,2.5024,0;1.7358,0,0;1.7371,-1.0057,0;4.3383,4.5128,0;2.6046,10.5228,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6055,7.5124,0;3.4716,7.0126,0;3.4719,6.0126,0;5.978,-6.8518,0;4.6511,-7.9693,0;5.3306,-6.083,0;4.0037,-7.2005,0;6.2793,-8.556,0;3.4703,12.023,0;1.7382,12.0225,0;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;5.6351,-7.7912,0;4.338,5.5128,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6044,11.5228,0;-.8653,-1.5069,0;4.3402,-6.2536,0;2.606,5.5124,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.9053,8.7596,0;1.305,8.7589,0;3.0386,2.749,0;5.6389,2.7497,0;.8679,1.0078,0;3.906,10.2641,0;1.3035,10.2634,0;3.0371,4.2535,0;5.6396,4.2542,0;-.4337,.2487,0;.8677,-2.0035,0;2.1725,7.2622,0;3.9046,7.2627,0;6.411,-7.1018,0;6.2991,-6.4685,0;4.2188,-8.2205,0;4.8239,-8.4385,0;5.7636,-5.8331,0;5.1605,-5.6128,0;3.5692,-6.953,0;3.6837,-7.5848,0;5.8969,-8.8781,0;6.6617,-8.234,0;6.6014,-8.9385,0;3.7204,11.5901,0;3.2201,12.4559,0;3.9032,12.2731,0;1.9881,12.4556,0;1.4883,11.5895,0;1.3051,12.2724,0;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;4.771,5.7629,0;4.7725,.2525,0;4.7738,-1.2537,0;3.8475,-6.1686,0;

Duplicates CHEMBL5197562_p0_t1;CHEMBL5197562_p7_t0;CHEMBL5197562_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.sdf

Formula	C₃₄H₄₂N₉O₃
MW	624.76
InChIKey	COWDWOKGYBJBOK-QZCOOEFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5
logP	5.7496
PSA	135.68
MR	195.71
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.52204
PM7_Total_Energy_ev	-7294.03099
PM7_Electronic_Energy_ev	-81188.29972
PM7_Dipole_Debye	11.00272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-3.776
PM7_COSMO_Area_square_ang	587.64
PM7_COSMO_Volue_cubic_ang	778.2
PM7_Electron_Affinity_ev	3.776
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	5.934
PM7_Global_Hardness_ev	2.967
PM7_Global_Softness_ev	0.33704078193461406
PM7_Chemical_Potential_ev	-6.743
PM7_Electronigativity_ev	6.743
PM7_Back_Donation_Energy_ev	-0.74175
PM7_Electrophilicity_ev	7.662293394000674
OPENEYE_Name	(~{E})-3-[4-(dimethylamino)phenyl]-~{N}-[4-[[[3-[3-(4-methylpiperazin-1-ium-1-yl)propylamino]-6-nitro-quinoxalin-2-yl]amino]methyl]phenyl]prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)Nc2ccc(cc2)CNc3c(nc4cc(ccc4n3)N(=O)=O)NCCC[NH+]5CCN(CC5)C)N(C)C
Canonical_SMILES	CN1CC[NH+](CC1)CCCNc1nc2cc(ccc2nc1NCc1ccc(cc1)NC(=O)/C=C/c1ccc(cc1)N(C)C)N(=O)=O
InChI	1/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/p+1/fC34H42N9O3/h35-37,42H/q+1
InChI_3D	1S/C34H41N9O3/c1-40(2)28-12-7-25(8-13-28)9-16-32(44)37-27-10-5-26(6-11-27)24-36-34-33(35-17-4-18-42-21-19-41(3)20-22-42)39-31-23-29(43(45)46)14-15-30(31)38-34/h5-16,23H,4,17-22,24H2,1-3H3,(H,35,39)(H,36,38)(H,37,44)/p+1/b16-9+
AuxInfo	1/1/N:29,30,28,32,3,4,1,2,21,8,9,6,7,10,5,22,33,34,24,25,26,27,11,31,12,13,16,17,18,14,15,23,20,19,40,39,38,35,36,41,37,43,42,44,45,46/E:(1,2)(5,6)(7,8)(10,11)(12,13)(19,20)(21,22)(45,46)/F:m/E:m/CRV:43.5/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s11d14;s8d9;s6d7;s10d11;;s19;s12;w21;s22;;;s24;s25;;;;s13;;s32;s32;s14d19;s15d20;s24s25s28;s16s23;s19s31;s20s33;s17s29s30;s18;s26s27s34;d23;d42;d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;s39;s40;s43;/rC:3.4725,9.0101,0;1.7375,9.0096,0;3.4712,2.9997,0;5.2062,3.0002,0;.8679,.5078,0;3.4723,10.0153,0;1.7373,10.0148,0;3.4709,4.0049,0;5.2059,4.0054,0;;.8679,-1.5035,0;2.6052,8.5124,0;4.3389,2.5024,0;1.7358,0,0;1.7371,-1.0057,0;4.3383,4.5128,0;2.6046,10.5228,0;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6055,7.5124,0;3.4716,7.0126,0;3.4719,6.0126,0;5.978,-6.8518,0;4.6511,-7.9693,0;5.3306,-6.083,0;4.0037,-7.2005,0;6.2793,-8.556,0;3.4703,12.023,0;1.7382,12.0225,0;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;5.6351,-7.7912,0;4.338,5.5128,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6044,11.5228,0;-.8653,-1.5069,0;4.3402,-6.2536,0;2.606,5.5124,0;-.8639,-2.5069,0;-1.732,-1.0082,0;3.9053,8.7596,0;1.305,8.7589,0;3.0386,2.749,0;5.6389,2.7497,0;.8679,1.0078,0;3.906,10.2641,0;1.3035,10.2634,0;3.0371,4.2535,0;5.6396,4.2542,0;-.4337,.2487,0;.8677,-2.0035,0;2.1725,7.2622,0;3.9046,7.2627,0;6.411,-7.1018,0;6.2991,-6.4685,0;4.2188,-8.2205,0;4.8239,-8.4385,0;5.7636,-5.8331,0;5.1605,-5.6128,0;3.5692,-6.953,0;3.6837,-7.5848,0;5.8969,-8.8781,0;6.6617,-8.234,0;6.6014,-8.9385,0;3.7204,11.5901,0;3.2201,12.4559,0;3.9032,12.2731,0;1.9881,12.4556,0;1.4883,11.5895,0;1.3051,12.2724,0;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;4.771,5.7629,0;4.7725,.2525,0;4.7738,-1.2537,0;3.8475,-6.1686,0;
Duplicates	CHEMBL5197562_p0_t1;CHEMBL5197562_p7_t0;CHEMBL5197562_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t1.sdf