CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104583 (4763)

Formula C₂₄H₂₅N₃O₆S

MW 483.54

InChIKey ZULIXSWXDKXSOR-SWUIVHNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 5.0508

PSA 138.1

MR 131.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.9382

PM7_Total_Energy_ev -5791.91485

PM7_Electronic_Energy_ev -49856.36336

PM7_Dipole_Debye 3.61744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 476.97

PM7_COSMO_Volue_cubic_ang 539.48

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 2.985510349774559

OPENEYE_Name ~{tert}-butyl 2-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]acetate

SMILES c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CC(=O)OC(C)(C)C)OC

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2CC(=O)OC(C)(C)C

InChI 1/C24H25N3O6S/c1-24(2,3)33-22(28)13-27-12-14(17-10-15(32-4)5-8-21(17)27)9-19-18-11-16(34(25,30)31)6-7-20(18)26-23(19)29/h5-12H,13H2,1-4H3,(H,26,29)(H2,25,30,31)/f/h26H,25H2

InChI_3D 1S/C24H25N3O6S/c1-24(2,3)33-22(28)13-27-12-14(17-10-15(32-4)5-8-21(17)27)9-19-18-11-16(34(25,30)31)6-7-20(18)26-23(19)29/h5-12H,13H2,1-4H3,(H,26,29)(H2,25,30,31)/b19-9-

AuxInfo 1/1/N:19,20,21,22,3,4,2,1,17,5,6,7,23,10,13,14,8,9,15,12,11,18,16,24,27,26,25,29,28,30,31,32,33,34/E:(1,2,3)(30,31)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;;;s18;s19s20s21;s7s11s23;s12s16;;d16;d18;;;s13s22;s18s24;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;3.3118,3.219,0;4.908,5.3291,0;3.6479,4.687,0;5.55,4.069,0;-.8639,-1.5013,0;3.0028,2.268,0;4.599,4.378,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.6427,3.9622,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.29,3.4269,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;5.3835,5.1746,0;4.4324,5.4836,0;5.0625,5.8046,0;3.4934,4.2115,0;3.8024,5.1625,0;3.1724,4.8415,0;5.7045,4.5445,0;5.3955,3.5935,0;6.0256,3.9145,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL104583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.sdf

Formula	C₂₄H₂₅N₃O₆S
MW	483.54
InChIKey	ZULIXSWXDKXSOR-SWUIVHNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	5.0508
PSA	138.1
MR	131.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.9382
PM7_Total_Energy_ev	-5791.91485
PM7_Electronic_Energy_ev	-49856.36336
PM7_Dipole_Debye	3.61744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	476.97
PM7_COSMO_Volue_cubic_ang	539.48
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	2.985510349774559
OPENEYE_Name	~{tert}-butyl 2-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]acetate
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CC(=O)OC(C)(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2CC(=O)OC(C)(C)C
InChI	1/C24H25N3O6S/c1-24(2,3)33-22(28)13-27-12-14(17-10-15(32-4)5-8-21(17)27)9-19-18-11-16(34(25,30)31)6-7-20(18)26-23(19)29/h5-12H,13H2,1-4H3,(H,26,29)(H2,25,30,31)/f/h26H,25H2
InChI_3D	1S/C24H25N3O6S/c1-24(2,3)33-22(28)13-27-12-14(17-10-15(32-4)5-8-21(17)27)9-19-18-11-16(34(25,30)31)6-7-20(18)26-23(19)29/h5-12H,13H2,1-4H3,(H,26,29)(H2,25,30,31)/b19-9-
AuxInfo	1/1/N:19,20,21,22,3,4,2,1,17,5,6,7,23,10,13,14,8,9,15,12,11,18,16,24,27,26,25,29,28,30,31,32,33,34/E:(1,2,3)(30,31)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;;;s18;s19s20s21;s7s11s23;s12s16;;d16;d18;;;s13s22;s18s24;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;s27;/rC:.868,1.5138,0;6.2196,-3.8099,0;0,1.0058,0;5.805,-4.7262,0;.868,-.4978,0;4.219,-4.02,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.6938,-.3125,0;1.736,1.0058,0;5.6238,-2.9997,0;;4.8047,-4.8313,0;4.2126,-2.1848,0;4.9612,-1.511,0;3.2345,-1.9769,0;3.3118,3.219,0;4.908,5.3291,0;3.6479,4.687,0;5.55,4.069,0;-.8639,-1.5013,0;3.0028,2.268,0;4.599,4.378,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.6427,3.9622,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.29,3.4269,0;4.3966,-5.7442,0;.868,2.0138,0;6.7169,-3.7577,0;-.4337,1.2545,0;6.0977,-5.1316,0;.8677,-.9978,0;3.7218,-4.0725,0;3.7858,.5023,0;2.8999,-2.3484,0;5.3835,5.1746,0;4.4324,5.4836,0;5.0625,5.8046,0;3.4934,4.2115,0;3.8024,5.1625,0;3.1724,4.8415,0;5.7045,4.5445,0;5.3955,3.5935,0;6.0256,3.9145,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,2.1135,0;2.5273,2.4225,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL104583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104583.sdf