CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106102 (6404)

Formula C₂₀H₁₆ClN₃O₂S

MW 397.88

InChIKey FLPCSTMGZCCPKG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

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 4.02

logP 6.2964

PSA 79.47

MR 111.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.00136

PM7_Total_Energy_ev -4263.54455

PM7_Electronic_Energy_ev -33138.53901

PM7_Dipole_Debye 4.45501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -1.846

PM7_COSMO_Area_square_ang 378.3

PM7_COSMO_Volue_cubic_ang 437.93

PM7_Electron_Affinity_ev 1.846

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 6.591

PM7_Global_Hardness_ev 3.2955

PM7_Global_Softness_ev 0.30344409042633896

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -0.823875

PM7_Electrophilicity_ev 4.010775641025641

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)phenyl]-1-chloro-methanesulfonamide

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

Canonical_SMILES ClCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H16ClN3O2S/c21-13-27(25,26)24-15-11-9-14(10-12-15)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12,24H,13H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H16ClN3O2S/c21-13-27(25,26)24-15-11-9-14(10-12-15)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12,24H,13H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,17,18,13,14,15,16,19,27,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s15d16;s17s19;s18;;;s20s23d24d25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s23;/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;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;7.3533,8.0246,0;-.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;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;

Duplicates CHEMBL106102

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.sdf

Formula	C₂₀H₁₆ClN₃O₂S
MW	397.88
InChIKey	FLPCSTMGZCCPKG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
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	4.02
logP	6.2964
PSA	79.47
MR	111.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.00136
PM7_Total_Energy_ev	-4263.54455
PM7_Electronic_Energy_ev	-33138.53901
PM7_Dipole_Debye	4.45501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-1.846
PM7_COSMO_Area_square_ang	378.3
PM7_COSMO_Volue_cubic_ang	437.93
PM7_Electron_Affinity_ev	1.846
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	6.591
PM7_Global_Hardness_ev	3.2955
PM7_Global_Softness_ev	0.30344409042633896
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-0.823875
PM7_Electrophilicity_ev	4.010775641025641
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)phenyl]-1-chloro-methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCl
Canonical_SMILES	ClCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H16ClN3O2S/c21-13-27(25,26)24-15-11-9-14(10-12-15)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12,24H,13H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H16ClN3O2S/c21-13-27(25,26)24-15-11-9-14(10-12-15)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12,24H,13H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,20,17,18,13,14,15,16,19,27,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(25,26)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s15d16;s17s19;s18;;;s20s23d24d25;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s23;/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;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;7.3533,8.0246,0;-.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;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;
Duplicates	CHEMBL106102
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106102.sdf