CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106323 (6649)

Formula C₂₁H₂₀N₄O₄S₂

MW 456.53

InChIKey JXSICXXPQPOCOR-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 -52.81863

PM7_Total_Energy_ev -5127.65366

PM7_Electronic_Energy_ev -45125.25321

PM7_Dipole_Debye 4.87942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -1.865

PM7_COSMO_Area_square_ang 390.36

PM7_COSMO_Volue_cubic_ang 503.8

PM7_Electron_Affinity_ev 1.865

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 4.003203674623116

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

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)NS(=O)(=O)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cc(cc2)NS(=O)(=O)C

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

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

AuxInfo 1/1/N:20,21,1,2,3,4,7,8,9,10,6,5,11,16,17,18,12,13,14,15,19,23,22,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;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:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;-3.9103,3.2445,0;7.448,.8673,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.4469,-.8641,0;7.8131,-.499,0;-3.0456,3.7468,0;6.9475,.0016,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;7.0152,1.1176,0;7.8809,.617,0;7.6983,1.3001,0;3.0309,1.7579,0;-2.1823,4.7491,0;6.0821,1.0022,0;

Duplicates CHEMBL106323;CHEMBL1202975_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.sdf

Formula	C₂₁H₂₀N₄O₄S₂
MW	456.53
InChIKey	JXSICXXPQPOCOR-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	-52.81863
PM7_Total_Energy_ev	-5127.65366
PM7_Electronic_Energy_ev	-45125.25321
PM7_Dipole_Debye	4.87942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-1.865
PM7_COSMO_Area_square_ang	390.36
PM7_COSMO_Volue_cubic_ang	503.8
PM7_Electron_Affinity_ev	1.865
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	4.003203674623116
OPENEYE_Name	~{N}-[4-[[2-(methanesulfonamido)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)NS(=O)(=O)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cc(cc2)NS(=O)(=O)C
InChI	1/C21H20N4O4S2/c1-30(26,27)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-12-11-16(13-18(20)21)25-31(2,28)29/h3-13,24-25H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H20N4O4S2/c1-30(26,27)24-15-9-7-14(8-10-15)22-21-17-5-3-4-6-19(17)23-20-12-11-16(13-18(20)21)25-31(2,28)29/h3-13,24-25H,1-2H3,(H,22,23)
AuxInfo	1/1/N:20,21,1,2,3,4,7,8,9,10,6,5,11,16,17,18,12,13,14,15,19,23,22,24,25,26,27,28,29,30,31/E:(7,8)(9,10)(26,27)(28,29)/F:m/E:m/CRV:30.6,31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;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:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.2158,-1.0053,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;4.3415,.5094,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;5.2154,.0028,0;2.6012,.5067,0;-3.9103,3.2445,0;7.448,.8673,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0818,.5022,0;-3.548,4.6115,0;-2.5433,2.8821,0;6.4469,-.8641,0;7.8131,-.499,0;-3.0456,3.7468,0;6.9475,.0016,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;5.6486,-1.2557,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;4.3406,1.0094,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;7.0152,1.1176,0;7.8809,.617,0;7.6983,1.3001,0;3.0309,1.7579,0;-2.1823,4.7491,0;6.0821,1.0022,0;
Duplicates	CHEMBL106323;CHEMBL1202975_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106323.sdf