CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107735_t0 (8275)

Formula C₂₃H₂₂N₄O₅S

MW 466.51

InChIKey TYYLNUBFXVALTM-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 6

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 2.01

logP 6.7598

PSA 138.36

MR 130.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.49284

PM7_Total_Energy_ev -5515.68248

PM7_Electronic_Energy_ev -47604.73601

PM7_Dipole_Debye 4.4648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -2.225

PM7_COSMO_Area_square_ang 448.13

PM7_COSMO_Volue_cubic_ang 523.12

PM7_Electron_Affinity_ev 2.225

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 6.15

PM7_Global_Hardness_ev 3.075

PM7_Global_Softness_ev 0.3252032520325203

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.76875

PM7_Electrophilicity_ev 4.567479674796748

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

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)CC)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)CC

InChI 1/C23H22N4O5S/c1-4-33(30,31)26-15-8-11-19(21(12-15)32-3)24-23-17-10-9-16(27(28)29)13-20(17)25-22-14(2)6-5-7-18(22)23/h5-13,26H,4H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N4O5S/c1-4-33(30,31)26-15-8-11-19(21(12-15)32-3)24-23-17-10-9-16(27(28)29)13-20(17)25-22-14(2)6-5-7-18(22)23/h5-13,26H,4H2,1-3H3,(H,24,25)(H,28,29)

AuxInfo 1/1/N:21,20,22,23,1,4,2,5,7,3,6,9,8,12,15,18,11,10,16,13,19,14,17,25,24,26,27,28,29,30,31,32,33/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;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;s12;;;s21;d13s14;s16s17;s15;s18;s27;d27;;;s19s22;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;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;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;9.9606,3.5031,0;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;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3712,0;7.7288,3.6409,0;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;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;9.7098,3.0705,0;10.2113,3.9357,0;10.3931,3.2523,0;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;2.1628,2.5055,0;7.366,5.5076,0;

Duplicates CHEMBL107735_t0;CHEMBL107735_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.sdf

Formula	C₂₃H₂₂N₄O₅S
MW	466.51
InChIKey	TYYLNUBFXVALTM-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	6
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	2.01
logP	6.7598
PSA	138.36
MR	130.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.49284
PM7_Total_Energy_ev	-5515.68248
PM7_Electronic_Energy_ev	-47604.73601
PM7_Dipole_Debye	4.4648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-2.225
PM7_COSMO_Area_square_ang	448.13
PM7_COSMO_Volue_cubic_ang	523.12
PM7_Electron_Affinity_ev	2.225
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	6.15
PM7_Global_Hardness_ev	3.075
PM7_Global_Softness_ev	0.3252032520325203
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.76875
PM7_Electrophilicity_ev	4.567479674796748
OPENEYE_Name	~{N}-[3-methoxy-4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]ethanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4OC)NS(=O)(=O)CC)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O)NS(=O)(=O)CC
InChI	1/C23H22N4O5S/c1-4-33(30,31)26-15-8-11-19(21(12-15)32-3)24-23-17-10-9-16(27(28)29)13-20(17)25-22-14(2)6-5-7-18(22)23/h5-13,26H,4H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N4O5S/c1-4-33(30,31)26-15-8-11-19(21(12-15)32-3)24-23-17-10-9-16(27(28)29)13-20(17)25-22-14(2)6-5-7-18(22)23/h5-13,26H,4H2,1-3H3,(H,24,25)(H,28,29)
AuxInfo	1/1/N:21,20,22,23,1,4,2,5,7,3,6,9,8,12,15,18,11,10,16,13,19,14,17,25,24,26,27,28,29,30,31,32,33/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;s8s11;d10s12;s5d9;s6;s10d11;s7d8;s9d16;s12;;;s21;d13s14;s16s17;s15;s18;s27;d27;;;s19s22;s23s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;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;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;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;9.9606,3.5031,0;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;6.9479,-1.0071,0;6.0803,-2.5062,0;8.7317,5.3712,0;7.7288,3.6409,0;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;4.3417,-2.0068,0;4.9793,5.138,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;9.7098,3.0705,0;10.2113,3.9357,0;10.3931,3.2523,0;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;2.1628,2.5055,0;7.366,5.5076,0;
Duplicates	CHEMBL107735_t0;CHEMBL107735_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107735_t0.sdf