CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197562_p0_t0 (2540435)

Formula C₃₄H₄₁N₉O₃

MW 623.76

InChIKey COWDWOKGYBJBOK-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.39

logP 5.4268

PSA 138.32

MR 193.167

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.66607

PM7_Total_Energy_ev -7286.5164

PM7_Electronic_Energy_ev -79420.19701

PM7_Dipole_Debye 10.33524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -1.628

PM7_COSMO_Area_square_ang 592.9

PM7_COSMO_Volue_cubic_ang 764.61

PM7_Electron_Affinity_ev 1.628

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 6.499

PM7_Global_Hardness_ev 3.2495

PM7_Global_Softness_ev 0.307739652254193

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -0.812375

PM7_Electrophilicity_ev 3.6605641252500383

OPENEYE_Name (~{E})-3-[4-(dimethylamino)phenyl]-~{N}-[4-[[[3-[3-(4-methylpiperazin-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-])NCCCN5CCN(CC5)C)N(C)C

Canonical_SMILES CN1CCN(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)/f/h35-37H

InChI_3D 1S/C34H42N9O3/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)(H,45,46)/b16-9+

AuxInfo 1/1/N:29,30,28,32,3,4,1,2,21,8,9,6,7,10,5,22,34,33,24,25,26,27,11,31,12,13,16,17,18,14,15,23,20,19,41,40,39,35,36,42,37,38,43,45,44,46/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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s27s33;s16s23;s19s31;s20s34;s17s29s30;s18;s43;d23;d43;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;s39;s40;s41;/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;5.2075,-7.0163,0;3.4727,-7.0161,0;5.2076,-6.0112,0;3.4728,-6.011,0;4.3399,-8.5138,0;3.4703,12.023,0;1.7382,12.0225,0;4.3391,1.5024,0;4.3405,-3.5036,0;4.3404,-4.5036,0;4.3406,-2.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3401,-7.5138,0;4.3403,-5.5036,0;4.338,5.5128,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6044,11.5228,0;-.8653,-1.5069,0;-.8639,-2.5069,0;2.606,5.5124,0;-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;5.3776,-7.4865,0;5.7,-6.93,0;2.9802,-6.9297,0;3.3025,-7.4862,0;5.6999,-6.099,0;5.3805,-5.542,0;3.3001,-5.5418,0;2.9806,-6.0987,0;3.8399,-8.5137,0;4.8399,-8.5139,0;4.3399,-9.0138,0;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;4.8405,-3.5037,0;3.8405,-3.5035,0;3.8404,-4.5035,0;4.8404,-4.5037,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.771,5.7629,0;4.7725,.2525,0;4.7738,-1.2537,0;

Duplicates CHEMBL5197562_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.sdf

Formula	C₃₄H₄₁N₉O₃
MW	623.76
InChIKey	COWDWOKGYBJBOK-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.39
logP	5.4268
PSA	138.32
MR	193.167
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.66607
PM7_Total_Energy_ev	-7286.5164
PM7_Electronic_Energy_ev	-79420.19701
PM7_Dipole_Debye	10.33524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-1.628
PM7_COSMO_Area_square_ang	592.9
PM7_COSMO_Volue_cubic_ang	764.61
PM7_Electron_Affinity_ev	1.628
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	6.499
PM7_Global_Hardness_ev	3.2495
PM7_Global_Softness_ev	0.307739652254193
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-0.812375
PM7_Electrophilicity_ev	3.6605641252500383
OPENEYE_Name	(~{E})-3-[4-(dimethylamino)phenyl]-~{N}-[4-[[[3-[3-(4-methylpiperazin-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-])NCCCN5CCN(CC5)C)N(C)C
Canonical_SMILES	CN1CCN(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)/f/h35-37H
InChI_3D	1S/C34H42N9O3/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)(H,45,46)/b16-9+
AuxInfo	1/1/N:29,30,28,32,3,4,1,2,21,8,9,6,7,10,5,22,34,33,24,25,26,27,11,31,12,13,16,17,18,14,15,23,20,19,41,40,39,35,36,42,37,38,43,45,44,46/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:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26s27s33;s16s23;s19s31;s20s34;s17s29s30;s18;s43;d23;d43;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;s39;s40;s41;/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;5.2075,-7.0163,0;3.4727,-7.0161,0;5.2076,-6.0112,0;3.4728,-6.011,0;4.3399,-8.5138,0;3.4703,12.023,0;1.7382,12.0225,0;4.3391,1.5024,0;4.3405,-3.5036,0;4.3404,-4.5036,0;4.3406,-2.5036,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3401,-7.5138,0;4.3403,-5.5036,0;4.338,5.5128,0;4.3394,.5024,0;4.3408,-1.5036,0;2.6044,11.5228,0;-.8653,-1.5069,0;-.8639,-2.5069,0;2.606,5.5124,0;-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;5.3776,-7.4865,0;5.7,-6.93,0;2.9802,-6.9297,0;3.3025,-7.4862,0;5.6999,-6.099,0;5.3805,-5.542,0;3.3001,-5.5418,0;2.9806,-6.0987,0;3.8399,-8.5137,0;4.8399,-8.5139,0;4.3399,-9.0138,0;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;4.8405,-3.5037,0;3.8405,-3.5035,0;3.8404,-4.5035,0;4.8404,-4.5037,0;4.8406,-2.5037,0;3.8406,-2.5035,0;4.771,5.7629,0;4.7725,.2525,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5197562_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197562_p0_t0.sdf