CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106613 (6989)

Formula C₂₂H₁₇N₃O₃S

MW 403.45

InChIKey RVDKFVQBUJMHCJ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 5.4169

PSA 87.75

MR 117.792

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.36201

PM7_Total_Energy_ev -4551.59546

PM7_Electronic_Energy_ev -36855.11396

PM7_Dipole_Debye 2.59931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.292

PM7_LUMO_Energy_ev -1.669

PM7_COSMO_Area_square_ang 384.05

PM7_COSMO_Volue_cubic_ang 446.68

PM7_Electron_Affinity_ev 1.669

PM7_Ionization_Energy_ev 8.292

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 3.745339008002416

OPENEYE_Name 2-[4-(acridin-9-ylamino)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5C(=O)CCS5(=O)=O

Canonical_SMILES O=C1CCS(=O)(=O)N1c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H17N3O3S/c26-21-13-14-29(27,28)25(21)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/h1-12H,13-14H2,(H,23,24)/f/h23H

InChI_3D 1S/C22H17N3O3S/c26-21-13-14-29(27,28)25(21)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/h1-12H,13-14H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,21,22,18,17,13,14,15,16,20,19,25,23,24,26,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s21;s15d16;s17s20;s18s19;d20;;;s22s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;/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;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;7.4643,6.0209,0;8.4431,6.2331,0;8.9443,5.3679,0;2.6038,-1.5046,0;7.3613,5.0246,0;2.5965,2.2567,0;6.7193,6.6879,0;9.0932,4.0367,0;7.7848,3.7509,0;8.2805,4.6194,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;8.2871,6.7081,0;8.8994,6.4375,0;9.3478,5.6632,0;9.2809,4.9981,0;2.1628,2.5055,0;

Duplicates CHEMBL106613;CHEMBL3277424_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.sdf

Formula	C₂₂H₁₇N₃O₃S
MW	403.45
InChIKey	RVDKFVQBUJMHCJ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	5.4169
PSA	87.75
MR	117.792
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.36201
PM7_Total_Energy_ev	-4551.59546
PM7_Electronic_Energy_ev	-36855.11396
PM7_Dipole_Debye	2.59931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.292
PM7_LUMO_Energy_ev	-1.669
PM7_COSMO_Area_square_ang	384.05
PM7_COSMO_Volue_cubic_ang	446.68
PM7_Electron_Affinity_ev	1.669
PM7_Ionization_Energy_ev	8.292
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	3.745339008002416
OPENEYE_Name	2-[4-(acridin-9-ylamino)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)N5C(=O)CCS5(=O)=O
Canonical_SMILES	O=C1CCS(=O)(=O)N1c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H17N3O3S/c26-21-13-14-29(27,28)25(21)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/h1-12H,13-14H2,(H,23,24)/f/h23H
InChI_3D	1S/C22H17N3O3S/c26-21-13-14-29(27,28)25(21)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/h1-12H,13-14H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,9,10,21,22,18,17,13,14,15,16,20,19,25,23,24,26,27,28,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;s21;s15d16;s17s20;s18s19;d20;;;s22s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;/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;5.8537,3.1456,0;4.9822,4.6458,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8481,4.1456,0;4.1097,3.1357,0;2.6012,.5067,0;7.4643,6.0209,0;8.4431,6.2331,0;8.9443,5.3679,0;2.6038,-1.5046,0;7.3613,5.0246,0;2.5965,2.2567,0;6.7193,6.6879,0;9.0932,4.0367,0;7.7848,3.7509,0;8.2805,4.6194,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;4.9873,2.1407,0;3.68,4.391,0;8.2871,6.7081,0;8.8994,6.4375,0;9.3478,5.6632,0;9.2809,4.9981,0;2.1628,2.5055,0;
Duplicates	CHEMBL106613;CHEMBL3277424_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106613.sdf