CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106050 (6344)

Formula C₂₃H₂₁N₃O₄S

MW 435.5

InChIKey PYBMLWLHMBPDNY-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 5.6632

PSA 105.77

MR 122.768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.96345

PM7_Total_Energy_ev -5023.72457

PM7_Electronic_Energy_ev -41738.99086

PM7_Dipole_Debye 5.04952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.311

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 430.22

PM7_COSMO_Volue_cubic_ang 498.37

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 8.311

PM7_Energy_Gap_ev 6.573

PM7_Global_Hardness_ev 3.2865

PM7_Global_Softness_ev 0.3042750646584512

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.821625

PM7_Electrophilicity_ev 3.840803324205081

OPENEYE_Name methyl 3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanoate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC(=O)OC

Canonical_SMILES COC(=O)CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H21N3O4S/c1-30-22(27)14-15-31(28,29)26-17-12-10-16(11-13-17)24-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-13,26H,14-15H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H21N3O4S/c1-30-22(27)14-15-31(28,29)26-17-12-10-16(11-13-17)24-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-13,26H,14-15H2,1H3,(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,17,18,13,14,15,16,20,19,25,24,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s22;s15d16;s17s19;s18;d20;;;s20s21;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;10.1842,1.9072,0;11.0542,.4095,0;9.3169,2.4049,0;8.4495,2.9025,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;11.0489,2.4095,0;8.0798,4.2676,0;7.0845,2.5329,0;10.1869,.9072,0;7.5821,3.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;10.8054,-.0242,0;11.3031,.8432,0;11.4879,.1606,0;9.5657,2.8385,0;9.068,1.9712,0;8.6983,3.3362,0;8.2007,2.4689,0;2.1648,1.7555,0;6.7134,4.3979,0;

Duplicates CHEMBL106050;CHEMBL3277426_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.sdf

Formula	C₂₃H₂₁N₃O₄S
MW	435.5
InChIKey	PYBMLWLHMBPDNY-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	5.6632
PSA	105.77
MR	122.768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.96345
PM7_Total_Energy_ev	-5023.72457
PM7_Electronic_Energy_ev	-41738.99086
PM7_Dipole_Debye	5.04952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.311
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	430.22
PM7_COSMO_Volue_cubic_ang	498.37
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	8.311
PM7_Energy_Gap_ev	6.573
PM7_Global_Hardness_ev	3.2865
PM7_Global_Softness_ev	0.3042750646584512
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.821625
PM7_Electrophilicity_ev	3.840803324205081
OPENEYE_Name	methyl 3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC(=O)OC
Canonical_SMILES	COC(=O)CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H21N3O4S/c1-30-22(27)14-15-31(28,29)26-17-12-10-16(11-13-17)24-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-13,26H,14-15H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N3O4S/c1-30-22(27)14-15-31(28,29)26-17-12-10-16(11-13-17)24-23-18-6-2-4-8-20(18)25-21-9-5-3-7-19(21)23/h2-13,26H,14-15H2,1H3,(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,12,22,23,17,18,13,14,15,16,20,19,25,24,26,27,28,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(28,29)/F:m/E:m/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s20;s22;s15d16;s17s19;s18;d20;;;s20s21;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9777,1.8855,0;4.1062,3.3858,0;5.8468,2.3905,0;4.9753,3.8907,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;5.8501,3.3956,0;2.6012,.5067,0;10.1842,1.9072,0;11.0542,.4095,0;9.3169,2.4049,0;8.4495,2.9025,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.7148,3.8979,0;11.0489,2.4095,0;8.0798,4.2676,0;7.0845,2.5329,0;10.1869,.9072,0;7.5821,3.4002,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9783,1.3855,0;3.6721,3.634,0;6.2798,2.1403,0;4.9725,4.3907,0;10.8054,-.0242,0;11.3031,.8432,0;11.4879,.1606,0;9.5657,2.8385,0;9.068,1.9712,0;8.6983,3.3362,0;8.2007,2.4689,0;2.1648,1.7555,0;6.7134,4.3979,0;
Duplicates	CHEMBL106050;CHEMBL3277426_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106050.sdf