CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105946_p0_t0 (6210)

Formula C₂₈H₂₀N₆O₅S

MW 552.56

InChIKey HXDPMSBKMUFXKL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.52

logP 7.1801

PSA 184.25

MR 151.821

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.8438

PM7_Total_Energy_ev -6472.64125

PM7_Electronic_Energy_ev -61458.51557

PM7_Dipole_Debye 8.08263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -2.577

PM7_COSMO_Area_square_ang 480.28

PM7_COSMO_Volue_cubic_ang 627.06

PM7_Electron_Affinity_ev 2.577

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 5.733

PM7_Global_Hardness_ev 2.8665

PM7_Global_Softness_ev 0.3488574917146346

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -0.716625

PM7_Electrophilicity_ev 5.168618916797488

OPENEYE_Name ~{N}-(2-aminoethynyl)-4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]benzamide

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

Canonical_SMILES NC#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)/f/h30-31H

InChI_3D 1S/C28H21N6O5S/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)(H,36,37)

AuxInfo 1/1/N:3,4,5,9,7,8,10,11,12,13,14,15,16,6,1,2,17,20,23,24,26,27,18,19,21,22,25,28,30,31,32,29,33,34,36,35,37,38,39,40/E:(5,6)(7,8)(9,10)(12,13)(36,37)(38,39)/F:m/E:m/CRV:34.5,40.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;;;d10;s11;d6;d7;s8;;d5;s6;s7d8;d9s18;s17s19;s10d11;s12d13;s18d19;s14d17;s15d16;s20;s21d22;s1;s2s28;s23s25;s24;s26;s34;d28;d34;;;s27s33d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s32;s33;/rC:13.4445,.5357,0;12.5771,1.0334,0;;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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;9.096,4.0293,0;11.7071,2.531,0;2.6038,-1.5046,0;14.3119,.038,0;11.7098,1.531,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;12.5718,3.0334,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;14.3132,-.462,0;14.7442,.2891,0;11.2774,1.2799,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL105946_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.sdf

Formula	C₂₈H₂₀N₆O₅S
MW	552.56
InChIKey	HXDPMSBKMUFXKL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.52
logP	7.1801
PSA	184.25
MR	151.821
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.8438
PM7_Total_Energy_ev	-6472.64125
PM7_Electronic_Energy_ev	-61458.51557
PM7_Dipole_Debye	8.08263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-2.577
PM7_COSMO_Area_square_ang	480.28
PM7_COSMO_Volue_cubic_ang	627.06
PM7_Electron_Affinity_ev	2.577
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	5.733
PM7_Global_Hardness_ev	2.8665
PM7_Global_Softness_ev	0.3488574917146346
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-0.716625
PM7_Electrophilicity_ev	5.168618916797488
OPENEYE_Name	~{N}-(2-aminoethynyl)-4-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]benzamide
SMILES	C(#CNC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)Nc3c4ccccc4nc5c3ccc(c5)[N+](=O)[O-])N
Canonical_SMILES	NC#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)/f/h30-31H
InChI_3D	1S/C28H21N6O5S/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)(H,36,37)
AuxInfo	1/1/N:3,4,5,9,7,8,10,11,12,13,14,15,16,6,1,2,17,20,23,24,26,27,18,19,21,22,25,28,30,31,32,29,33,34,36,35,37,38,39,40/E:(5,6)(7,8)(9,10)(12,13)(36,37)(38,39)/F:m/E:m/CRV:34.5,40.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;;;d10;s11;d6;d7;s8;;d5;s6;s7d8;d9s18;s17s19;s10d11;s12d13;s18d19;s14d17;s15d16;s20;s21d22;s1;s2s28;s23s25;s24;s26;s34;d28;d34;;;s27s33d38d39;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s32;s33;/rC:13.4445,.5357,0;12.5771,1.0334,0;;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;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;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;2.6012,.5067,0;5.2158,-1.0053,0;9.096,4.0293,0;11.7071,2.531,0;2.6038,-1.5046,0;14.3119,.038,0;11.7098,1.531,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;12.5718,3.0334,0;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;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;9.9682,5.029,0;8.673,2.7717,0;4.3417,-2.0068,0;14.3132,-.462,0;14.7442,.2891,0;11.2774,1.2799,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL105946_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105946_p0_t0.sdf