CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103245 (3344)

Formula C₂₅H₂₃N₃O₈S₂

MW 557.59

InChIKey RQLLDIDAVAFFSF-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 4.5739

PSA 172.78

MR 140.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.66936

PM7_Total_Energy_ev -6653.35299

PM7_Electronic_Energy_ev -63700.83843

PM7_Dipole_Debye 3.99247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -1.893

PM7_COSMO_Area_square_ang 455.92

PM7_COSMO_Volue_cubic_ang 617.91

PM7_Electron_Affinity_ev 1.893

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -5.9035

PM7_Electronigativity_ev 5.9035

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 4.345008384241367

OPENEYE_Name [1,3-dioxo-5-[[(2~{S})-3-phenyl-2-(p-tolylsulfonylamino)propanoyl]amino]isoindolin-2-yl] methanesulfonate

SMILES c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2)C(=O)N(C3=O)OS(=O)(=O)C)NS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C

InChI 1/C25H23N3O8S2/c1-16-8-11-19(12-9-16)38(34,35)27-22(14-17-6-4-3-5-7-17)23(29)26-18-10-13-20-21(15-18)25(31)28(24(20)30)36-37(2,32)33/h3-13,15,22,27H,14H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H23N3O8S2/c1-16-8-11-19(12-9-16)38(34,35)27-22(14-17-6-4-3-5-7-17)23(29)26-18-10-13-20-21(15-18)25(31)28(24(20)30)36-37(2,32)33/h3-13,15,22,27H,14H2,1-2H3,(H,26,29)/t22-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,5,6,7,8,9,10,11,4,24,12,15,16,17,18,13,14,25,21,19,20,27,28,26,31,29,30,34,35,32,33,36,38,37/E:(4,5)(6,7)(8,9)(11,12)(32,33)(34,35)/F:m/E:m/CRV:37.6,38.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;s7d8;d5s6;s9d12;s10d11;s13;s14;;s15;;s16;s21s24;s19s20;s17s21;s25;d19;d20;d21;;;;;s26;s18s28d32d33;s23d34d35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;/rC:-2.3881,3.6263,0;-1.5199,3.13,0;-3.2549,3.1275,0;.868,.5079,0;-1.5185,2.1248,0;-3.2535,2.1223,0;-5.8865,-2.9976,0;-4.3827,-3.863,0;;-5.3851,-2.1263,0;-3.8814,-2.9917,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-5.3828,-3.8615,0;-2.3852,1.6159,0;0,-1.0058,0;-4.38,-2.119,0;2.6938,.311,0;2.6938,-1.3184,0;-2.381,-1.3841,0;-5.8816,-4.7282,0;5.2857,1.2286,0;-2.3838,.6159,0;-2.3824,-.3841,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-3.3824,-.3855,0;3.0029,1.262,0;3.0028,-2.2695,0;-3.2464,-1.8854,0;-4.748,-.7535,0;-3.0145,-1.7511,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;-3.8812,-1.2523,0;4.7857,.3625,0;-2.3888,4.1263,0;-1.0876,3.3812,0;-3.6879,3.3776,0;.868,1.0079,0;-1.0844,1.8767,0;-3.6869,1.873,0;-6.3865,-2.999,0;-4.1328,-4.296,0;-.4337,.2487,0;-5.637,-1.6944,0;-3.3814,-2.9925,0;.8677,-2.0037,0;-6.3149,-4.4788,0;-5.4482,-4.9776,0;-6.131,-5.1615,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.8838,.6166,0;-2.8838,.6152,0;-1.8824,-.3834,0;-1.5136,-2.3829,0;-3.633,.0471,0;

Duplicates CHEMBL103245

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.sdf

Formula	C₂₅H₂₃N₃O₈S₂
MW	557.59
InChIKey	RQLLDIDAVAFFSF-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	4.5739
PSA	172.78
MR	140.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.66936
PM7_Total_Energy_ev	-6653.35299
PM7_Electronic_Energy_ev	-63700.83843
PM7_Dipole_Debye	3.99247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-1.893
PM7_COSMO_Area_square_ang	455.92
PM7_COSMO_Volue_cubic_ang	617.91
PM7_Electron_Affinity_ev	1.893
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-5.9035
PM7_Electronigativity_ev	5.9035
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	4.345008384241367
OPENEYE_Name	[1,3-dioxo-5-[[(2~{S})-3-phenyl-2-(p-tolylsulfonylamino)propanoyl]amino]isoindolin-2-yl] methanesulfonate
SMILES	c1ccc(cc1)CC(C(=O)Nc2ccc3c(c2)C(=O)N(C3=O)OS(=O)(=O)C)NS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	O=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C
InChI	1/C25H23N3O8S2/c1-16-8-11-19(12-9-16)38(34,35)27-22(14-17-6-4-3-5-7-17)23(29)26-18-10-13-20-21(15-18)25(31)28(24(20)30)36-37(2,32)33/h3-13,15,22,27H,14H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H23N3O8S2/c1-16-8-11-19(12-9-16)38(34,35)27-22(14-17-6-4-3-5-7-17)23(29)26-18-10-13-20-21(15-18)25(31)28(24(20)30)36-37(2,32)33/h3-13,15,22,27H,14H2,1-2H3,(H,26,29)/t22-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,5,6,7,8,9,10,11,4,24,12,15,16,17,18,13,14,25,21,19,20,27,28,26,31,29,30,34,35,32,33,36,38,37/E:(4,5)(6,7)(8,9)(11,12)(32,33)(34,35)/F:m/E:m/CRV:37.6,38.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;d7;s8;;s4;s12d13;s7d8;d5s6;s9d12;s10d11;s13;s14;;s15;;s16;s21s24;s19s20;s17s21;s25;d19;d20;d21;;;;;s26;s18s28d32d33;s23d34d35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s25;s27;s28;/rC:-2.3881,3.6263,0;-1.5199,3.13,0;-3.2549,3.1275,0;.868,.5079,0;-1.5185,2.1248,0;-3.2535,2.1223,0;-5.8865,-2.9976,0;-4.3827,-3.863,0;;-5.3851,-2.1263,0;-3.8814,-2.9917,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-5.3828,-3.8615,0;-2.3852,1.6159,0;0,-1.0058,0;-4.38,-2.119,0;2.6938,.311,0;2.6938,-1.3184,0;-2.381,-1.3841,0;-5.8816,-4.7282,0;5.2857,1.2286,0;-2.3838,.6159,0;-2.3824,-.3841,0;3.2858,-.5036,0;-1.5143,-1.8829,0;-3.3824,-.3855,0;3.0029,1.262,0;3.0028,-2.2695,0;-3.2464,-1.8854,0;-4.748,-.7535,0;-3.0145,-1.7511,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;-3.8812,-1.2523,0;4.7857,.3625,0;-2.3888,4.1263,0;-1.0876,3.3812,0;-3.6879,3.3776,0;.868,1.0079,0;-1.0844,1.8767,0;-3.6869,1.873,0;-6.3865,-2.999,0;-4.1328,-4.296,0;-.4337,.2487,0;-5.637,-1.6944,0;-3.3814,-2.9925,0;.8677,-2.0037,0;-6.3149,-4.4788,0;-5.4482,-4.9776,0;-6.131,-5.1615,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.8838,.6166,0;-2.8838,.6152,0;-1.8824,-.3834,0;-1.5136,-2.3829,0;-3.633,.0471,0;
Duplicates	CHEMBL103245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103245.sdf