CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106364 (6696)

Formula C₂₃H₂₃N₄O₃S

MW 435.52

InChIKey QLQWDDFUBSEAQD-IMMRQNBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 5.1908

PSA 99.56

MR 127.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.79129

PM7_Total_Energy_ev -4935.92964

PM7_Electronic_Energy_ev -42760.26629

PM7_Dipole_Debye 13.74412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -5.556

PM7_COSMO_Area_square_ang 428.94

PM7_COSMO_Volue_cubic_ang 498.26

PM7_Electron_Affinity_ev 5.556

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 5.623

PM7_Global_Hardness_ev 2.8115

PM7_Global_Softness_ev 0.35568202027387513

PM7_Chemical_Potential_ev -8.3675

PM7_Electronigativity_ev 8.3675

PM7_Back_Donation_Energy_ev -0.702875

PM7_Electrophilicity_ev 12.451548328294505

OPENEYE_Name ~{N}-[9-[4-(methanesulfonamido)anilino]-10-methyl-acridin-10-ium-2-yl]acetamide

SMILES c1ccc2c(c1)c(c3cc(ccc3[n+]2C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1

InChI 1/C23H22N4O3S/c1-15(28)24-18-12-13-22-20(14-18)23(19-6-4-5-7-21(19)27(22)2)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,28)/p+1/fC23H23N4O3S/h24-25H/q+1

InChI_3D 1S/C23H22N4O3S/c1-15(28)24-18-12-13-22-20(14-18)23(19-6-4-5-7-21(19)27(22)2)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,28)/p+1

AuxInfo 1/5/N:21,22,23,1,2,3,4,7,8,9,10,6,5,11,20,16,17,18,12,13,14,15,19,26,25,27,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;s20;;;s14d15s22;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/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;6.0824,1.5022,0;6.9488,2.0016,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;5.2168,2.0028,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.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;7.1985,1.5684,0;6.6991,2.4348,0;7.382,2.2513,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.5146,.2519,0;-2.1823,4.7491,0;

Duplicates CHEMBL106364

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.sdf

Formula	C₂₃H₂₃N₄O₃S
MW	435.52
InChIKey	QLQWDDFUBSEAQD-IMMRQNBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	5.1908
PSA	99.56
MR	127.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.79129
PM7_Total_Energy_ev	-4935.92964
PM7_Electronic_Energy_ev	-42760.26629
PM7_Dipole_Debye	13.74412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-5.556
PM7_COSMO_Area_square_ang	428.94
PM7_COSMO_Volue_cubic_ang	498.26
PM7_Electron_Affinity_ev	5.556
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	5.623
PM7_Global_Hardness_ev	2.8115
PM7_Global_Softness_ev	0.35568202027387513
PM7_Chemical_Potential_ev	-8.3675
PM7_Electronigativity_ev	8.3675
PM7_Back_Donation_Energy_ev	-0.702875
PM7_Electrophilicity_ev	12.451548328294505
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-10-methyl-acridin-10-ium-2-yl]acetamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3[n+]2C)NC(=O)C)Nc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c([n+]2C)cccc1
InChI	1/C23H22N4O3S/c1-15(28)24-18-12-13-22-20(14-18)23(19-6-4-5-7-21(19)27(22)2)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,28)/p+1/fC23H23N4O3S/h24-25H/q+1
InChI_3D	1S/C23H22N4O3S/c1-15(28)24-18-12-13-22-20(14-18)23(19-6-4-5-7-21(19)27(22)2)25-16-8-10-17(11-9-16)26-31(3,29)30/h4-14,26H,1-3H3,(H,24,28)/p+1
AuxInfo	1/5/N:21,22,23,1,2,3,4,7,8,9,10,6,5,11,20,16,17,18,12,13,14,15,19,26,25,27,24,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3;s11;d4s12;s5s13;s7d8;s9d10;s6d11;s12d13;;s20;;;s14d15s22;s16s19;s18s20;s17;d20;;;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/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;6.0824,1.5022,0;6.9488,2.0016,0;2.6029,-2.5046,0;-3.9103,3.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;6.0818,.5022,0;-2.181,4.2491,0;5.2168,2.0028,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.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;7.1985,1.5684,0;6.6991,2.4348,0;7.382,2.2513,0;3.1029,-2.5051,0;2.6024,-3.0046,0;2.1029,-2.5041,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;3.0309,1.7579,0;6.5146,.2519,0;-2.1823,4.7491,0;
Duplicates	CHEMBL106364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106364.sdf