CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106710_t0 (7105)

Formula C₂₂H₁₉N₅O₅S

MW 465.48

InChIKey PMFYXQRLDYMPSY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 6.1957

PSA 158.23

MR 127.309

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.20468

PM7_Total_Energy_ev -5538.46655

PM7_Electronic_Energy_ev -47490.89824

PM7_Dipole_Debye 4.01663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -2.203

PM7_COSMO_Area_square_ang 420.38

PM7_COSMO_Volue_cubic_ang 519.39

PM7_Electron_Affinity_ev 2.203

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -5.387

PM7_Electronigativity_ev 5.387

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 4.557124528894472

OPENEYE_Name ~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]formamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC=O

Canonical_SMILES O=CNCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C22H19N5O5S/c28-14-23-11-12-33(31,32)26-16-7-5-15(6-8-16)24-22-18-3-1-2-4-20(18)25-21-13-17(27(29)30)9-10-19(21)22/h1-10,13-14,26H,11-12H2,(H,23,28)(H,24,25)/f/h23-24H

InChI_3D 1S/C22H20N5O5S/c28-14-23-11-12-33(31,32)26-16-7-5-15(6-8-16)24-22-18-3-1-2-4-20(18)25-21-13-17(27(29)30)9-10-19(21)22/h1-10,13-14,26H,11-12H2,(H,23,28)(H,24,25)(H,29,30)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,21,22,11,20,16,17,19,12,13,14,15,18,26,24,23,25,27,29,28,30,31,32,33/E:(5,6)(7,8)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s14d15;s16s18;s17;s20s21;s19;s27;d20;d27;;;s22s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;8.2153,9.5269,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3506,9.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.0826,9.0292,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;4.3417,-2.0068,0;8.214,10.0269,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;6.9169,9.2735,0;

Duplicates CHEMBL106710_t0;CHEMBL106710_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.sdf

Formula	C₂₂H₁₉N₅O₅S
MW	465.48
InChIKey	PMFYXQRLDYMPSY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	6.1957
PSA	158.23
MR	127.309
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.20468
PM7_Total_Energy_ev	-5538.46655
PM7_Electronic_Energy_ev	-47490.89824
PM7_Dipole_Debye	4.01663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-2.203
PM7_COSMO_Area_square_ang	420.38
PM7_COSMO_Volue_cubic_ang	519.39
PM7_Electron_Affinity_ev	2.203
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-5.387
PM7_Electronigativity_ev	5.387
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	4.557124528894472
OPENEYE_Name	~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]formamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC=O
Canonical_SMILES	O=CNCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C22H19N5O5S/c28-14-23-11-12-33(31,32)26-16-7-5-15(6-8-16)24-22-18-3-1-2-4-20(18)25-21-13-17(27(29)30)9-10-19(21)22/h1-10,13-14,26H,11-12H2,(H,23,28)(H,24,25)/f/h23-24H
InChI_3D	1S/C22H20N5O5S/c28-14-23-11-12-33(31,32)26-16-7-5-15(6-8-16)24-22-18-3-1-2-4-20(18)25-21-13-17(27(29)30)9-10-19(21)22/h1-10,13-14,26H,11-12H2,(H,23,28)(H,24,25)(H,29,30)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,21,22,11,20,16,17,19,12,13,14,15,18,26,24,23,25,27,29,28,30,31,32,33/E:(5,6)(7,8)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;s21;s14d15;s16s18;s17;s20s21;s19;s27;d20;d27;;;s22s25d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;8.2153,9.5269,0;7.3533,8.0246,0;7.3559,7.0246,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;7.3506,9.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.0826,9.0292,0;6.0803,-2.5062,0;8.3586,6.0273,0;6.3586,6.022,0;7.3586,6.0246,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;5.6486,.2525,0;4.3417,-2.0068,0;8.214,10.0269,0;6.8533,8.0233,0;7.8533,8.026,0;7.8559,7.026,0;6.8559,7.0233,0;2.1628,2.5055,0;7.795,4.7758,0;6.9169,9.2735,0;
Duplicates	CHEMBL106710_t0;CHEMBL106710_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106710_t0.sdf