CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105946_p0_t1 (6211)

Formula C₂₈H₂₁N₆O₅S

MW 553.57

InChIKey HXDPMSBKMUFXKL-BSJNLHFWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 5.8716

PSA 182.03

MR 154.659

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 236.95527

PM7_Total_Energy_ev -6479.94139

PM7_Electronic_Energy_ev -62604.23747

PM7_Dipole_Debye 19.40876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -4.371

PM7_COSMO_Area_square_ang 474.12

PM7_COSMO_Volue_cubic_ang 623.38

PM7_Electron_Affinity_ev 4.371

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 6.168

PM7_Global_Hardness_ev 3.084

PM7_Global_Softness_ev 0.324254215304799

PM7_Chemical_Potential_ev -7.455

PM7_Electronigativity_ev 7.455

PM7_Back_Donation_Energy_ev -0.771

PM7_Electrophilicity_ev 9.010542315175098

OPENEYE_Name 2-[[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]benzoyl]amino]ethynylammonium

SMILES C(#C[NH3+])NC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3ccc(c5)N(=O)=O

Canonical_SMILES [NH3+]C#CNC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O

InChI 1/C28H20N6O5S/c29-15-16-30-28(35)18-5-12-22(13-6-18)40(38,39)33-20-9-7-19(8-10-20)31-27-23-3-1-2-4-25(23)32-26-17-21(34(36)37)11-14-24(26)27/h1-14,17,33H,29H2,(H,30,35)(H,31,32)/p+1/fC28H21N6O5S/h29-31H/q+1

InChI_3D 1S/C28H20N6O5S/c29-15-16-30-28(35)18-5-12-22(13-6-18)40(38,39)33-20-9-7-19(8-10-20)31-27-23-3-1-2-4-25(23)32-26-17-21(34(36)37)11-14-24(26)27/h1-14,17,33H,29H2,(H,30,35)(H,31,32)/p+1

AuxInfo 1/1/N:3,4,5,9,7,8,11,12,13,14,10,15,16,6,2,1,17,20,23,24,25,27,18,19,21,22,26,28,34,30,31,29,32,33,35,36,37,38,39,40/E:(5,6)(7,8)(9,10)(12,13)(36,37)(38,39)/F:m/E:m/CRV:34.5,40.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d6;;;d11;s12;d7;s8;;d5;s6;s7d8;d9s18;s17s19;s11d12;s13d14;s10d17;s18d19;s15d16;s20;s21d22;s1s28;s23s26;s24;s25;s2;d28;d33;d33;;;s27s32d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s31;s32;s34;s34;s34;/rC:12.5771,1.0334,0;13.4445,.5357,0;;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;10.84,4.0288,0;9.9765,2.5239,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;10.8397,3.0287,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;9.096,4.0293,0;11.7071,2.531,0;2.6038,-1.5046,0;11.7098,1.531,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;14.3119,.038,0;12.5718,3.0334,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.2727,4.2793,0;9.9786,2.0239,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.2774,1.2799,0;2.1628,2.5055,0;7.36,5.5246,0;14.063,-.3957,0;14.5607,.4717,0;14.7455,-.2109,0;

Duplicates CHEMBL105946_p0_t1;CHEMBL105946_p7_t0;CHEMBL105946_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.sdf

Formula	C₂₈H₂₁N₆O₅S
MW	553.57
InChIKey	HXDPMSBKMUFXKL-BSJNLHFWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	5.8716
PSA	182.03
MR	154.659
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	236.95527
PM7_Total_Energy_ev	-6479.94139
PM7_Electronic_Energy_ev	-62604.23747
PM7_Dipole_Debye	19.40876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-4.371
PM7_COSMO_Area_square_ang	474.12
PM7_COSMO_Volue_cubic_ang	623.38
PM7_Electron_Affinity_ev	4.371
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	6.168
PM7_Global_Hardness_ev	3.084
PM7_Global_Softness_ev	0.324254215304799
PM7_Chemical_Potential_ev	-7.455
PM7_Electronigativity_ev	7.455
PM7_Back_Donation_Energy_ev	-0.771
PM7_Electrophilicity_ev	9.010542315175098
OPENEYE_Name	2-[[4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]benzoyl]amino]ethynylammonium
SMILES	C(#C[NH3+])NC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3ccc(c5)N(=O)=O
Canonical_SMILES	[NH3+]C#CNC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N(=O)=O
InChI	1/C28H20N6O5S/c29-15-16-30-28(35)18-5-12-22(13-6-18)40(38,39)33-20-9-7-19(8-10-20)31-27-23-3-1-2-4-25(23)32-26-17-21(34(36)37)11-14-24(26)27/h1-14,17,33H,29H2,(H,30,35)(H,31,32)/p+1/fC28H21N6O5S/h29-31H/q+1
InChI_3D	1S/C28H20N6O5S/c29-15-16-30-28(35)18-5-12-22(13-6-18)40(38,39)33-20-9-7-19(8-10-20)31-27-23-3-1-2-4-25(23)32-26-17-21(34(36)37)11-14-24(26)27/h1-14,17,33H,29H2,(H,30,35)(H,31,32)/p+1
AuxInfo	1/1/N:3,4,5,9,7,8,11,12,13,14,10,15,16,6,2,1,17,20,23,24,25,27,18,19,21,22,26,28,34,30,31,29,32,33,35,36,37,38,39,40/E:(5,6)(7,8)(9,10)(12,13)(36,37)(38,39)/F:m/E:m/CRV:34.5,40.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d6;;;d11;s12;d7;s8;;d5;s6;s7d8;d9s18;s17s19;s11d12;s13d14;s10d17;s18d19;s15d16;s20;s21d22;s1s28;s23s26;s24;s25;s2;d28;d33;d33;;;s27s32d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s31;s32;s34;s34;s34;/rC:12.5771,1.0334,0;13.4445,.5357,0;;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;10.84,4.0288,0;9.9765,2.5239,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;9.9681,4.529,0;9.1046,3.0242,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;10.8397,3.0287,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;9.096,4.0293,0;11.7071,2.531,0;2.6038,-1.5046,0;11.7098,1.531,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;14.3119,.038,0;12.5718,3.0334,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.2727,4.2793,0;9.9786,2.0239,0;.8677,-2.0033,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;11.2774,1.2799,0;2.1628,2.5055,0;7.36,5.5246,0;14.063,-.3957,0;14.5607,.4717,0;14.7455,-.2109,0;
Duplicates	CHEMBL105946_p0_t1;CHEMBL105946_p7_t0;CHEMBL105946_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t1.sdf