CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105931_t0 (6191)

Formula C₂₅H₁₇N₅O₆S

MW 515.5

InChIKey LRSGDRZHINJNLG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.39

logP 7.8048

PSA 178.79

MR 140.389

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.39025

PM7_Total_Energy_ev -6171.68454

PM7_Electronic_Energy_ev -55851.51775

PM7_Dipole_Debye 8.72453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -2.391

PM7_COSMO_Area_square_ang 437.83

PM7_COSMO_Volue_cubic_ang 567.49

PM7_Electron_Affinity_ev 2.391

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -5.64

PM7_Electronigativity_ev 5.64

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 4.895290858725762

OPENEYE_Name 4-nitro-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C25H17N5O6S/c31-29(32)18-9-12-20(13-10-18)37(35,36)28-17-7-5-16(6-8-17)26-25-21-3-1-2-4-23(21)27-24-15-19(30(33)34)11-14-22(24)25/h1-15,28H,(H,26,27)/f/h26H

InChI_3D 1S/C25H19N5O6S/c31-29(32)18-9-12-20(13-10-18)37(35,36)28-17-7-5-16(6-8-17)26-25-21-3-1-2-4-23(21)27-24-15-19(30(33)34)11-14-22(24)25/h1-15,28H,(H,26,27)(H,31,32)(H,33,34)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,11,12,10,13,14,4,15,20,21,23,24,25,16,17,18,19,22,27,26,28,29,30,31,33,32,34,35,36,37/E:(5,6)(7,8)(9,10)(12,13)(31,32)(33,34)(35,36)/F:m/E:m/CRV:29.5,30.5,37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;;d11;s12;;d3;s4;d5s16;s15s17;s6d7;s8d9;s16d17;s11d12;s10d15;s13d14;s18d19;s20s22;s21;s23;s24;s29;s30;d29;d30;;;s25s28d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;8.2194,8.5398,0;6.4844,8.5352,0;8.2221,7.5346,0;6.4871,7.53,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3506,9.035,0;5.2158,-1.0053,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3479,10.035,0;6.0813,-1.5062,0;6.4805,10.5327,0;6.9478,-1.0071,0;8.2126,10.5373,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;8.6514,8.7916,0;6.0511,8.7847,0;8.6565,7.2871,0;6.054,7.2801,0;4.3417,-2.0068,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL105931_t0;CHEMBL105931_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.sdf

Formula	C₂₅H₁₇N₅O₆S
MW	515.5
InChIKey	LRSGDRZHINJNLG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.39
logP	7.8048
PSA	178.79
MR	140.389
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.39025
PM7_Total_Energy_ev	-6171.68454
PM7_Electronic_Energy_ev	-55851.51775
PM7_Dipole_Debye	8.72453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-2.391
PM7_COSMO_Area_square_ang	437.83
PM7_COSMO_Volue_cubic_ang	567.49
PM7_Electron_Affinity_ev	2.391
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-5.64
PM7_Electronigativity_ev	5.64
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	4.895290858725762
OPENEYE_Name	4-nitro-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C25H17N5O6S/c31-29(32)18-9-12-20(13-10-18)37(35,36)28-17-7-5-16(6-8-17)26-25-21-3-1-2-4-23(21)27-24-15-19(30(33)34)11-14-22(24)25/h1-15,28H,(H,26,27)/f/h26H
InChI_3D	1S/C25H19N5O6S/c31-29(32)18-9-12-20(13-10-18)37(35,36)28-17-7-5-16(6-8-17)26-25-21-3-1-2-4-23(21)27-24-15-19(30(33)34)11-14-22(24)25/h1-15,28H,(H,26,27)(H,31,32)(H,33,34)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,11,12,10,13,14,4,15,20,21,23,24,25,16,17,18,19,22,27,26,28,29,30,31,33,32,34,35,36,37/E:(5,6)(7,8)(9,10)(12,13)(31,32)(33,34)(35,36)/F:m/E:m/CRV:29.5,30.5,37.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;;d11;s12;;d3;s4;d5s16;s15s17;s6d7;s8d9;s16d17;s11d12;s10d15;s13d14;s18d19;s20s22;s21;s23;s24;s29;s30;d29;d30;;;s25s28d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;8.2194,8.5398,0;6.4844,8.5352,0;8.2221,7.5346,0;6.4871,7.53,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3506,9.035,0;5.2158,-1.0053,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3479,10.035,0;6.0813,-1.5062,0;6.4805,10.5327,0;6.9478,-1.0071,0;8.2126,10.5373,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;8.6514,8.7916,0;6.0511,8.7847,0;8.6565,7.2871,0;6.054,7.2801,0;4.3417,-2.0068,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL105931_t0;CHEMBL105931_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105931_t0.sdf