CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110893 (11794)

Formula C₂₃H₂₃N₃O₂S

MW 405.51

InChIKey FGFIKKROOSXNHE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

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 4.04

logP 6.6551

PSA 79.47

MR 121.96

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.93546

PM7_Total_Energy_ev -4460.83417

PM7_Electronic_Energy_ev -37736.54243

PM7_Dipole_Debye 6.23058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -1.573

PM7_COSMO_Area_square_ang 410.93

PM7_COSMO_Volue_cubic_ang 473.81

PM7_Electron_Affinity_ev 1.573

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 6.569

PM7_Global_Hardness_ev 3.2845

PM7_Global_Softness_ev 0.3044603440401888

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.821125

PM7_Electrophilicity_ev 3.591917529304308

OPENEYE_Name ~{N}-[4-[(3,4,6-trimethylacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4)NS(=O)(=O)C)C

Canonical_SMILES Cc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C

InChI 1/C23H23N3O2S/c1-14-5-11-19-21(13-14)25-22-16(3)15(2)6-12-20(22)23(19)24-17-7-9-18(10-8-17)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H23N3O2S/c1-14-5-11-19-21(13-14)25-22-16(3)15(2)6-12-20(22)23(19)24-17-7-9-18(10-8-17)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,23,3,4,5,6,7,8,1,2,9,12,13,14,17,18,10,11,15,16,19,25,24,26,27,28,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3d9;s4;d13;s9d10;s11s14;s5d6;s7d8;s10d11;s12;s13;s14;;s15d16;s17s19;s18;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;5.2158,-1.0053,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;2.6012,.5067,0;-.8653,-1.507,0;6.7304,-1.8819,0;4.3412,-2.5068,0;7.799,3.2758,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0643,4.2712,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;.8677,-2.0033,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;2.1628,2.5055,0;6.0629,4.7712,0;

Duplicates CHEMBL110893

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.sdf

Formula	C₂₃H₂₃N₃O₂S
MW	405.51
InChIKey	FGFIKKROOSXNHE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
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	4.04
logP	6.6551
PSA	79.47
MR	121.96
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.93546
PM7_Total_Energy_ev	-4460.83417
PM7_Electronic_Energy_ev	-37736.54243
PM7_Dipole_Debye	6.23058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-1.573
PM7_COSMO_Area_square_ang	410.93
PM7_COSMO_Volue_cubic_ang	473.81
PM7_Electron_Affinity_ev	1.573
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	6.569
PM7_Global_Hardness_ev	3.2845
PM7_Global_Softness_ev	0.3044603440401888
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.821125
PM7_Electrophilicity_ev	3.591917529304308
OPENEYE_Name	~{N}-[4-[(3,4,6-trimethylacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(c(c3n2)C)C)Nc4ccc(cc4)NS(=O)(=O)C)C
Canonical_SMILES	Cc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C
InChI	1/C23H23N3O2S/c1-14-5-11-19-21(13-14)25-22-16(3)15(2)6-12-20(22)23(19)24-17-7-9-18(10-8-17)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H23N3O2S/c1-14-5-11-19-21(13-14)25-22-16(3)15(2)6-12-20(22)23(19)24-17-7-9-18(10-8-17)26-29(4,27)28/h5-13,26H,1-4H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,23,3,4,5,6,7,8,1,2,9,12,13,14,17,18,10,11,15,16,19,25,24,26,27,28,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3d9;s4;d13;s9d10;s11s14;s5d6;s7d8;s10d11;s12;s13;s14;;s15d16;s17s19;s18;;;s23s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;5.2158,-1.0053,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;2.6012,.5067,0;-.8653,-1.507,0;6.7304,-1.8819,0;4.3412,-2.5068,0;7.799,3.2758,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0643,4.2712,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;.8677,-2.0033,0;-.6146,-1.9396,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;6.9809,-1.4491,0;6.48,-2.3146,0;7.1632,-2.1323,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;2.1628,2.5055,0;6.0629,4.7712,0;
Duplicates	CHEMBL110893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110893.sdf