CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108359_t0 (8926)

Formula C₂₃H₂₂N₄O₅S

MW 466.51

InChIKey CLKJWPICHMNXSH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 6.6781

PSA 138.36

MR 130.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.99429

PM7_Total_Energy_ev -5515.80912

PM7_Electronic_Energy_ev -47931.1184

PM7_Dipole_Debye 4.57635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -2.095

PM7_COSMO_Area_square_ang 442.71

PM7_COSMO_Volue_cubic_ang 527.03

PM7_Electron_Affinity_ev 2.095

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 6.246

PM7_Global_Hardness_ev 3.123

PM7_Global_Softness_ev 0.3202049311559398

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.78075

PM7_Electrophilicity_ev 4.359193723983349

OPENEYE_Name ~{N}-[4-[(4,5-dimethyl-3-nitro-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)ccc(c3C)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1Nc1c2cccc(c2nc2c1ccc(c2C)[N](=O)O)C)NS(=O)(=O)C

InChI 1/C23H22N4O5S/c1-13-6-5-7-16-21(13)25-22-14(2)19(27(28)29)11-9-17(22)23(16)24-18-10-8-15(12-20(18)32-3)26-33(4,30)31/h5-12,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N4O5S/c1-13-6-5-7-16-21(13)25-22-14(2)19(27(28)29)11-9-17(22)23(16)24-18-10-8-15(12-20(18)32-3)26-33(4,30)31/h5-12,26H,1-4H3,(H,24,25)(H,28,29)

AuxInfo 1/1/N:20,21,22,23,1,4,2,5,3,6,7,8,11,12,15,9,10,16,18,19,13,14,17,25,24,26,27,28,29,30,31,32,33/E:(28,29)(30,31)/F:m/E:m/CRV:27.5,33.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;s2;s3;d4;;d9s11;s10s12;s5d8;s6;s9d10;s7d12;s8d16;s11;s12;;;s13d14;s16s17;s15;s18;s27;d27;;;s19s22;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;.8676,-2.5033,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL108359_t0;CHEMBL108359_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.sdf

Formula	C₂₃H₂₂N₄O₅S
MW	466.51
InChIKey	CLKJWPICHMNXSH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	6.6781
PSA	138.36
MR	130.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.99429
PM7_Total_Energy_ev	-5515.80912
PM7_Electronic_Energy_ev	-47931.1184
PM7_Dipole_Debye	4.57635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-2.095
PM7_COSMO_Area_square_ang	442.71
PM7_COSMO_Volue_cubic_ang	527.03
PM7_Electron_Affinity_ev	2.095
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	6.246
PM7_Global_Hardness_ev	3.123
PM7_Global_Softness_ev	0.3202049311559398
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.78075
PM7_Electrophilicity_ev	4.359193723983349
OPENEYE_Name	~{N}-[4-[(4,5-dimethyl-3-nitro-acridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4OC)NS(=O)(=O)C)ccc(c3C)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1Nc1c2cccc(c2nc2c1ccc(c2C)[N](=O)O)C)NS(=O)(=O)C
InChI	1/C23H22N4O5S/c1-13-6-5-7-16-21(13)25-22-14(2)19(27(28)29)11-9-17(22)23(16)24-18-10-8-15(12-20(18)32-3)26-33(4,30)31/h5-12,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N4O5S/c1-13-6-5-7-16-21(13)25-22-14(2)19(27(28)29)11-9-17(22)23(16)24-18-10-8-15(12-20(18)32-3)26-33(4,30)31/h5-12,26H,1-4H3,(H,24,25)(H,28,29)
AuxInfo	1/1/N:20,21,22,23,1,4,2,5,3,6,7,8,11,12,15,9,10,16,18,19,13,14,17,25,24,26,27,28,29,30,31,32,33/E:(28,29)(30,31)/F:m/E:m/CRV:27.5,33.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;d3;;s2;s3;d4;;d9s11;s10s12;s5d8;s6;s9d10;s7d12;s8d16;s11;s12;;;s13d14;s16s17;s15;s18;s27;d27;;;s19s22;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;5.8449,3.1352,0;4.9801,2.6329,0;5.2154,.0028,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;5.2158,-1.0053,0;4.1041,4.1409,0;.8676,-2.5033,0;4.3412,-2.5068,0;3.2385,5.6411,0;9.0954,4.0046,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;7.7288,3.6409,0;8.7317,5.3712,0;3.2382,4.6411,0;8.2302,4.5061,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;6.2778,2.8851,0;4.9807,2.1329,0;5.6486,.2525,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;9.3462,4.4372,0;8.8447,3.572,0;9.528,3.7538,0;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL108359_t0;CHEMBL108359_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108359_t0.sdf