CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107036 (7471)

Formula C₂₁H₂₀N₃O₂S

MW 378.47

InChIKey FDHGUDFBEKMSPS-LGGZEEEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 5.1594

PSA 70.46

MR 112.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.20594

PM7_Total_Energy_ev -4167.69559

PM7_Electronic_Energy_ev -36017.79293

PM7_Dipole_Debye 6.15911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.448

PM7_LUMO_Energy_ev -5.476

PM7_COSMO_Area_square_ang 358.82

PM7_COSMO_Volue_cubic_ang 432.01

PM7_Electron_Affinity_ev 5.476

PM7_Ionization_Energy_ev 11.448

PM7_Energy_Gap_ev 5.972

PM7_Global_Hardness_ev 2.986

PM7_Global_Softness_ev 0.33489618218352313

PM7_Chemical_Potential_ev -8.462

PM7_Electronigativity_ev 8.462

PM7_Back_Donation_Energy_ev -0.7465

PM7_Electrophilicity_ev 11.990194909578031

OPENEYE_Name ~{N}-(9-anilino-10-methyl-acridin-10-ium-1-yl)methanesulfonamide

SMILES c1ccc(cc1)Nc2c3ccccc3[n+](c4c2c(ccc4)NS(=O)(=O)C)C

Canonical_SMILES C[n+]1c2ccccc2c(c2c1cccc2NS(=O)(=O)C)Nc1ccccc1

InChI 1/C21H19N3O2S/c1-24-18-13-7-6-11-16(18)21(22-15-9-4-3-5-10-15)20-17(23-27(2,25)26)12-8-14-19(20)24/h3-14H,1-2H3,(H,22,23)/p+1/fC21H20N3O2S/h22-23H/q+1

InChI_3D 1S/C21H19N3O2S/c1-24-18-13-7-6-11-16(18)21(22-15-9-4-3-5-10-15)20-17(23-27(2,25)26)12-8-14-19(20)24/h3-14H,1-2H3,(H,22,23)/p+1

AuxInfo 1/6/N:20,21,1,4,5,2,3,6,10,11,7,12,8,9,17,13,18,15,16,14,19,23,24,22,25,26,27/E:(4,5)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7;;d8s13;s9s14;d10s11;d12s14;s13d14;;;s15d16s20;s17s19;s18;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s23;s24;/rC:-.6651,4.1282,0;;0,-1.0057,0;-.6653,3.1282,0;.1982,4.633,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;6.0701,2.5124,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3398,1.5094,0;4.7034,2.8761,0;5.7064,1.1457,0;5.2049,2.0109,0;-1.0988,4.377,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.098,2.8776,0;.1961,5.133,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;5.6486,.2525,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;6.3208,2.0798,0;5.8193,2.945,0;6.5027,2.7631,0;3.0289,2.5078,0;3.9063,1.7586,0;

Duplicates CHEMBL107036

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.sdf

Formula	C₂₁H₂₀N₃O₂S
MW	378.47
InChIKey	FDHGUDFBEKMSPS-LGGZEEEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	5.1594
PSA	70.46
MR	112.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.20594
PM7_Total_Energy_ev	-4167.69559
PM7_Electronic_Energy_ev	-36017.79293
PM7_Dipole_Debye	6.15911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.448
PM7_LUMO_Energy_ev	-5.476
PM7_COSMO_Area_square_ang	358.82
PM7_COSMO_Volue_cubic_ang	432.01
PM7_Electron_Affinity_ev	5.476
PM7_Ionization_Energy_ev	11.448
PM7_Energy_Gap_ev	5.972
PM7_Global_Hardness_ev	2.986
PM7_Global_Softness_ev	0.33489618218352313
PM7_Chemical_Potential_ev	-8.462
PM7_Electronigativity_ev	8.462
PM7_Back_Donation_Energy_ev	-0.7465
PM7_Electrophilicity_ev	11.990194909578031
OPENEYE_Name	~{N}-(9-anilino-10-methyl-acridin-10-ium-1-yl)methanesulfonamide
SMILES	c1ccc(cc1)Nc2c3ccccc3[n+](c4c2c(ccc4)NS(=O)(=O)C)C
Canonical_SMILES	C[n+]1c2ccccc2c(c2c1cccc2NS(=O)(=O)C)Nc1ccccc1
InChI	1/C21H19N3O2S/c1-24-18-13-7-6-11-16(18)21(22-15-9-4-3-5-10-15)20-17(23-27(2,25)26)12-8-14-19(20)24/h3-14H,1-2H3,(H,22,23)/p+1/fC21H20N3O2S/h22-23H/q+1
InChI_3D	1S/C21H19N3O2S/c1-24-18-13-7-6-11-16(18)21(22-15-9-4-3-5-10-15)20-17(23-27(2,25)26)12-8-14-19(20)24/h3-14H,1-2H3,(H,22,23)/p+1
AuxInfo	1/6/N:20,21,1,4,5,2,3,6,10,11,7,12,8,9,17,13,18,15,16,14,19,23,24,22,25,26,27/E:(4,5)(9,10)(25,26)/F:m/E:m/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;d7;;d8s13;s9s14;d10s11;d12s14;s13d14;;;s15d16s20;s17s19;s18;;;s21s24d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s23;s24;/rC:-.6651,4.1282,0;;0,-1.0057,0;-.6653,3.1282,0;.1982,4.633,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;4.3415,.5094,0;2.6012,.5067,0;2.6029,-2.5046,0;6.0701,2.5124,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.3398,1.5094,0;4.7034,2.8761,0;5.7064,1.1457,0;5.2049,2.0109,0;-1.0988,4.377,0;-.4337,.2487,0;-.4326,-1.2564,0;-1.098,2.8776,0;.1961,5.133,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;5.6486,.2525,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;6.3208,2.0798,0;5.8193,2.945,0;6.5027,2.7631,0;3.0289,2.5078,0;3.9063,1.7586,0;
Duplicates	CHEMBL107036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107036.sdf