CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107165 (7625)

Formula C₂₁H₂₀N₄O₄S₂

MW 456.53

InChIKey QJLLDPNASWOGGX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 6.2552

PSA 134.02

MR 125.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.41464

PM7_Total_Energy_ev -5127.49987

PM7_Electronic_Energy_ev -44379.28802

PM7_Dipole_Debye 6.46768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 406.58

PM7_COSMO_Volue_cubic_ang 508.35

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 3.870775119617225

OPENEYE_Name ~{N}-[3-(acridin-9-ylamino)-5-(methanesulfonamido)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H20N4O4S2/c1-30(26,27)24-15-11-14(12-16(13-15)25-31(2,28)29)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-13,24-25H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H20N4O4S2/c1-30(26,27)24-15-11-14(12-16(13-15)25-31(2,28)29)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-13,24-25H,1-2H3,(H,22,23)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,17,18,12,13,14,15,19,23,22,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(24,25)(26,27,28,29)(30,31)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d7s12;s8s13;d9s10;s9d11;d10s11;s12d13;;;s14d15;s16s19;s17;s18;;;;;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;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;4.1085,4.1358,0;4.9823,2.6367,0;5.8436,4.1429,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;4.971,4.6419,0;5.8537,3.1378,0;2.6012,.5067,0;6.6877,7.4015,0;9.1007,3.2761,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9613,6.3918,0;7.3728,2.269,0;5.3197,7.7599,0;6.3293,6.0334,0;7.7332,3.6365,0;8.7404,1.9086,0;5.8245,6.8967,0;8.2368,2.7726,0;-.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;3.6745,4.384,0;4.9829,2.1367,0;6.2748,4.3959,0;6.9401,6.9699,0;6.4353,7.8331,0;7.1193,7.6539,0;9.3525,2.8442,0;8.849,3.7081,0;9.5327,3.5279,0;2.1628,2.5055,0;4.5269,6.6394,0;7.3749,1.769,0;

Duplicates CHEMBL107165

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.sdf

Formula	C₂₁H₂₀N₄O₄S₂
MW	456.53
InChIKey	QJLLDPNASWOGGX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	6.2552
PSA	134.02
MR	125.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.41464
PM7_Total_Energy_ev	-5127.49987
PM7_Electronic_Energy_ev	-44379.28802
PM7_Dipole_Debye	6.46768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	406.58
PM7_COSMO_Volue_cubic_ang	508.35
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	3.870775119617225
OPENEYE_Name	~{N}-[3-(acridin-9-ylamino)-5-(methanesulfonamido)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H20N4O4S2/c1-30(26,27)24-15-11-14(12-16(13-15)25-31(2,28)29)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-13,24-25H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H20N4O4S2/c1-30(26,27)24-15-11-14(12-16(13-15)25-31(2,28)29)22-21-17-7-3-5-9-19(17)23-20-10-6-4-8-18(20)21/h3-13,24-25H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,17,18,12,13,14,15,19,23,22,24,25,26,27,28,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(24,25)(26,27,28,29)(30,31)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d7s12;s8s13;d9s10;s9d11;d10s11;s12d13;;;s14d15;s16s19;s17;s18;;;;;s20s24d26d27;s21s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s23;s24;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;4.1085,4.1358,0;4.9823,2.6367,0;5.8436,4.1429,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;4.971,4.6419,0;5.8537,3.1378,0;2.6012,.5067,0;6.6877,7.4015,0;9.1007,3.2761,0;2.6038,-1.5046,0;2.5965,2.2567,0;4.9613,6.3918,0;7.3728,2.269,0;5.3197,7.7599,0;6.3293,6.0334,0;7.7332,3.6365,0;8.7404,1.9086,0;5.8245,6.8967,0;8.2368,2.7726,0;-.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;3.6745,4.384,0;4.9829,2.1367,0;6.2748,4.3959,0;6.9401,6.9699,0;6.4353,7.8331,0;7.1193,7.6539,0;9.3525,2.8442,0;8.849,3.7081,0;9.5327,3.5279,0;2.1628,2.5055,0;4.5269,6.6394,0;7.3749,1.769,0;
Duplicates	CHEMBL107165
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107165.sdf