CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110505 (11352)

Formula C₂₁H₂₀N₄O₄S₂

MW 456.53

InChIKey ORYSLIJFNLZZIT-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 -47.79199

PM7_Total_Energy_ev -5127.42779

PM7_Electronic_Energy_ev -44577.24229

PM7_Dipole_Debye 5.0272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -1.783

PM7_COSMO_Area_square_ang 401.69

PM7_COSMO_Volue_cubic_ang 504.67

PM7_Electron_Affinity_ev 1.783

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 6.51

PM7_Global_Hardness_ev 3.255

PM7_Global_Softness_ev 0.30721966205837176

PM7_Chemical_Potential_ev -5.038

PM7_Electronigativity_ev 5.038

PM7_Back_Donation_Energy_ev -0.81375

PM7_Electrophilicity_ev 3.8988393241167434

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-2-(methanesulfonamido)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1cc(ccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2

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

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

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,19,23,22,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(26,27)(28,29)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s11d17;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;4.9778,2.6393,0;5.8447,3.1379,0;4.1085,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8435,4.1431,0;4.9754,4.6497,0;2.6012,.5067,0;8.4407,3.6386,0;4.6055,7.7653,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7104,4.6416,0;4.9732,6.3997,0;8.077,5.0052,0;7.074,3.2749,0;3.6077,6.032,0;3.24,7.3976,0;7.5755,4.1401,0;4.1066,6.8986,0;-.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;4.9784,2.1393,0;6.2777,2.8878,0;3.6744,4.3891,0;8.19,3.206,0;8.6915,4.0711,0;8.8733,3.3878,0;4.1722,8.0147,0;5.0389,7.5158,0;4.855,8.1986,0;2.1628,2.5055,0;6.7112,5.1416,0;5.4059,6.6502,0;

Duplicates CHEMBL110505

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.sdf

Formula	C₂₁H₂₀N₄O₄S₂
MW	456.53
InChIKey	ORYSLIJFNLZZIT-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	-47.79199
PM7_Total_Energy_ev	-5127.42779
PM7_Electronic_Energy_ev	-44577.24229
PM7_Dipole_Debye	5.0272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-1.783
PM7_COSMO_Area_square_ang	401.69
PM7_COSMO_Volue_cubic_ang	504.67
PM7_Electron_Affinity_ev	1.783
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	6.51
PM7_Global_Hardness_ev	3.255
PM7_Global_Softness_ev	0.30721966205837176
PM7_Chemical_Potential_ev	-5.038
PM7_Electronigativity_ev	5.038
PM7_Back_Donation_Energy_ev	-0.81375
PM7_Electrophilicity_ev	3.8988393241167434
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-2-(methanesulfonamido)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1cc(ccc1NS(=O)(=O)C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H20N4O4S2/c1-30(26,27)24-19-12-11-14(13-20(19)25-31(2,28)29)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24-25H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H20N4O4S2/c1-30(26,27)24-19-12-11-14(13-20(19)25-31(2,28)29)22-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13,24-25H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,18,19,23,22,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)(26,27)(28,29)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s11d17;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;4.9778,2.6393,0;5.8447,3.1379,0;4.1085,4.1409,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8435,4.1431,0;4.9754,4.6497,0;2.6012,.5067,0;8.4407,3.6386,0;4.6055,7.7653,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7104,4.6416,0;4.9732,6.3997,0;8.077,5.0052,0;7.074,3.2749,0;3.6077,6.032,0;3.24,7.3976,0;7.5755,4.1401,0;4.1066,6.8986,0;-.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;4.9784,2.1393,0;6.2777,2.8878,0;3.6744,4.3891,0;8.19,3.206,0;8.6915,4.0711,0;8.8733,3.3878,0;4.1722,8.0147,0;5.0389,7.5158,0;4.855,8.1986,0;2.1628,2.5055,0;6.7112,5.1416,0;5.4059,6.6502,0;
Duplicates	CHEMBL110505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110505.sdf