CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106242 (6561)

Formula C₂₂H₁₉N₃O₄S

MW 421.47

InChIKey GJHWLWCXDDTNBJ-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 5.5748

PSA 116.77

MR 118.448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.39901

PM7_Total_Energy_ev -4874.17657

PM7_Electronic_Energy_ev -39534.75231

PM7_Dipole_Debye 4.90809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -1.764

PM7_COSMO_Area_square_ang 409.98

PM7_COSMO_Volue_cubic_ang 475.93

PM7_Electron_Affinity_ev 1.764

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 3.8820802689560856

OPENEYE_Name 3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanoic acid

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

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

InChI 1/C22H19N3O4S/c26-21(27)13-14-30(28,29)25-16-11-9-15(10-12-16)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-12,25H,13-14H2,(H,23,24)(H,26,27)/f/h23,26H

InChI_3D 1S/C22H19N3O4S/c26-21(27)13-14-30(28,29)25-16-11-9-15(10-12-16)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-12,25H,13-14H2,(H,23,24)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,20,19,24,23,25,26,29,27,28,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(26,27)(28,29)/F:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,20,19,24,23,25,29,26,27,28,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(28,29)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s21;s15d16;s17s19;s18;d20;;;s20;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;s29;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;7.3506,9.0246,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2153,9.5269,0;8.3586,6.0273,0;6.3586,6.022,0;6.4832,9.5223,0;7.3586,6.0246,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.8533,8.026,0;6.8533,8.0233,0;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;6.4819,10.0223,0;

Duplicates CHEMBL106242;CHEMBL3277425_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.sdf

Formula	C₂₂H₁₉N₃O₄S
MW	421.47
InChIKey	GJHWLWCXDDTNBJ-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	5.5748
PSA	116.77
MR	118.448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.39901
PM7_Total_Energy_ev	-4874.17657
PM7_Electronic_Energy_ev	-39534.75231
PM7_Dipole_Debye	4.90809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-1.764
PM7_COSMO_Area_square_ang	409.98
PM7_COSMO_Volue_cubic_ang	475.93
PM7_Electron_Affinity_ev	1.764
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	3.8820802689560856
OPENEYE_Name	3-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]propanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H19N3O4S/c26-21(27)13-14-30(28,29)25-16-11-9-15(10-12-16)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-12,25H,13-14H2,(H,23,24)(H,26,27)/f/h23,26H
InChI_3D	1S/C22H19N3O4S/c26-21(27)13-14-30(28,29)25-16-11-9-15(10-12-16)23-22-17-5-1-3-7-19(17)24-20-8-4-2-6-18(20)22/h1-12,25H,13-14H2,(H,23,24)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,20,19,24,23,25,26,29,27,28,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(26,27)(28,29)/F:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,13,14,15,16,20,19,24,23,25,29,26,27,28,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(28,29)/CRV:30.6/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s21;s15d16;s17s19;s18;d20;;;s20;s22s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;s29;/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;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;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;7.3506,9.0246,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.2153,9.5269,0;8.3586,6.0273,0;6.3586,6.022,0;6.4832,9.5223,0;7.3586,6.0246,0;-.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;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;7.8533,8.026,0;6.8533,8.0233,0;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;6.4819,10.0223,0;
Duplicates	CHEMBL106242;CHEMBL3277425_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106242.sdf