CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106478 (6831)

Formula C₂₀H₁₇N₃O₂S

MW 363.43

InChIKey QLTOWFGTZAMCEB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.7299

PSA 79.47

MR 107.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.09689

PM7_Total_Energy_ev -4010.56015

PM7_Electronic_Energy_ev -31508.01394

PM7_Dipole_Debye 5.75101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -1.816

PM7_COSMO_Area_square_ang 358.8

PM7_COSMO_Volue_cubic_ang 413.49

PM7_Electron_Affinity_ev 1.816

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 6.631

PM7_Global_Hardness_ev 3.3155

PM7_Global_Softness_ev 0.30161363293620874

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -0.828875

PM7_Electrophilicity_ev 3.9710891645302366

OPENEYE_Name ~{N}-(9-anilinoacridin-3-yl)methanesulfonamide

SMILES c1ccc(cc1)Nc2c3ccccc3nc4c2ccc(c4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccccc2)cccc1

InChI 1/C20H17N3O2S/c1-26(24,25)23-15-11-12-17-19(13-15)22-18-10-6-5-9-16(18)20(17)21-14-7-3-2-4-8-14/h2-13,23H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H17N3O2S/c1-26(24,25)23-15-11-12-17-19(13-15)22-18-10-6-5-9-16(18)20(17)21-14-7-3-2-4-8-14/h2-13,23H,1H3,(H,21,22)

AuxInfo 1/1/N:20,1,4,5,2,3,9,10,6,8,11,7,12,17,18,13,14,15,16,19,22,21,23,24,25,26/E:(3,4)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s15d16;s17s19;s18;;;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s23;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.7294,-2.8829,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7304,-1.8819,0;5.7294,-2.8808,0;6.7284,-3.8819,0;6.7294,-2.8819,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;7.7289,-3.3829,0;7.7299,-2.3829,0;8.2294,-2.8834,0;2.1628,2.5055,0;7.1637,-1.6323,0;

Duplicates CHEMBL106478

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.sdf

Formula	C₂₀H₁₇N₃O₂S
MW	363.43
InChIKey	QLTOWFGTZAMCEB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.7299
PSA	79.47
MR	107.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.09689
PM7_Total_Energy_ev	-4010.56015
PM7_Electronic_Energy_ev	-31508.01394
PM7_Dipole_Debye	5.75101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-1.816
PM7_COSMO_Area_square_ang	358.8
PM7_COSMO_Volue_cubic_ang	413.49
PM7_Electron_Affinity_ev	1.816
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	6.631
PM7_Global_Hardness_ev	3.3155
PM7_Global_Softness_ev	0.30161363293620874
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-0.828875
PM7_Electrophilicity_ev	3.9710891645302366
OPENEYE_Name	~{N}-(9-anilinoacridin-3-yl)methanesulfonamide
SMILES	c1ccc(cc1)Nc2c3ccccc3nc4c2ccc(c4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccccc2)cccc1
InChI	1/C20H17N3O2S/c1-26(24,25)23-15-11-12-17-19(13-15)22-18-10-6-5-9-16(18)20(17)21-14-7-3-2-4-8-14/h2-13,23H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H17N3O2S/c1-26(24,25)23-15-11-12-17-19(13-15)22-18-10-6-5-9-16(18)20(17)21-14-7-3-2-4-8-14/h2-13,23H,1H3,(H,21,22)
AuxInfo	1/1/N:20,1,4,5,2,3,9,10,6,8,11,7,12,17,18,13,14,15,16,19,22,21,23,24,25,26/E:(3,4)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3;s4;d5;d7;;d6;s7;d8s13;s12s14;d9s10;s11d12;s13d14;;s15d16;s17s19;s18;;;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s22;s23;/rC:5.8481,4.1456,0;;0,-1.0057,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.7294,-2.8829,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7304,-1.8819,0;5.7294,-2.8808,0;6.7284,-3.8819,0;6.7294,-2.8819,0;6.2804,4.3967,0;-.4337,.2487,0;-.4326,-1.2564,0;6.2877,2.8974,0;4.9815,5.1458,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;7.7289,-3.3829,0;7.7299,-2.3829,0;8.2294,-2.8834,0;2.1628,2.5055,0;7.1637,-1.6323,0;
Duplicates	CHEMBL106478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106478.sdf