CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106149_t0 (6456)

Formula C₂₄H₂₁N₅O₅S

MW 491.52

InChIKey PJKZVHYEBOLJQF-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 5.1885

PSA 138.11

MR 140.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.35262

PM7_Total_Energy_ev -5813.95748

PM7_Electronic_Energy_ev -51071.90393

PM7_Dipole_Debye 3.15501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -1.744

PM7_COSMO_Area_square_ang 458.16

PM7_COSMO_Volue_cubic_ang 541.77

PM7_Electron_Affinity_ev 1.744

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 3.8222309880006233

OPENEYE_Name ~{N}-[4-[[3-(2,5-dioxoimidazolidin-1-yl)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N4C(=O)CNC4=O)Nc5ccc(cc5OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N1C(=O)NCC1=O)NS(=O)(=O)C

InChI 1/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-12,28H,13H2,1-2H3,(H,25,31)(H,26,27)/f/h25,27H

InChI_3D 1S/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-12,28H,13H2,1-2H3,(H,25,31)(H,26,27)

AuxInfo 1/1/N:23,24,1,2,3,5,7,6,4,8,10,9,22,16,15,11,12,13,17,14,19,20,18,21,26,25,28,29,27,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;s20;;;s13d14;s21s22;s15s20s21;s17s18;s16;d20;d21;;;s19s23;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s23;s24;s24;s24;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9961,-1.0988,0;6.1838,-2.5026,0;7.6633,-1.8437,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;7.1663,-2.7117,0;6.0813,-1.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.2052,-.1209,0;5.4399,-3.1708,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.9981,-1.4723,0;8.0683,-2.1369,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;7.3704,-3.1681,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL106149_t0;CHEMBL1202200_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.sdf

Formula	C₂₄H₂₁N₅O₅S
MW	491.52
InChIKey	PJKZVHYEBOLJQF-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	5.1885
PSA	138.11
MR	140.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.35262
PM7_Total_Energy_ev	-5813.95748
PM7_Electronic_Energy_ev	-51071.90393
PM7_Dipole_Debye	3.15501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-1.744
PM7_COSMO_Area_square_ang	458.16
PM7_COSMO_Volue_cubic_ang	541.77
PM7_Electron_Affinity_ev	1.744
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	3.8222309880006233
OPENEYE_Name	~{N}-[4-[[3-(2,5-dioxoimidazolidin-1-yl)acridin-9-yl]amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N4C(=O)CNC4=O)Nc5ccc(cc5OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1ccc(c2)N1C(=O)NCC1=O)NS(=O)(=O)C
InChI	1/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-12,28H,13H2,1-2H3,(H,25,31)(H,26,27)/f/h25,27H
InChI_3D	1S/C24H21N5O5S/c1-34-21-11-14(28-35(2,32)33)7-10-19(21)27-23-16-5-3-4-6-18(16)26-20-12-15(8-9-17(20)23)29-22(30)13-25-24(29)31/h3-12,28H,13H2,1-2H3,(H,25,31)(H,26,27)
AuxInfo	1/1/N:23,24,1,2,3,5,7,6,4,8,10,9,22,16,15,11,12,13,17,14,19,20,18,21,26,25,28,29,27,30,31,32,33,34,35/E:(32,33)/F:m/E:m/CRV:35.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;s20;;;s13d14;s21s22;s15s20s21;s17s18;s16;d20;d21;;;s19s23;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s23;s24;s24;s24;s26;s28;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9961,-1.0988,0;6.1838,-2.5026,0;7.6633,-1.8437,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;7.1663,-2.7117,0;6.0813,-1.5062,0;2.5965,2.2567,0;-2.1867,4.9821,0;7.2052,-.1209,0;5.4399,-3.1708,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;7.9981,-1.4723,0;8.0683,-2.1369,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;7.3704,-3.1681,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL106149_t0;CHEMBL1202200_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106149_t0.sdf