CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105061 (5261)

Formula C₂₄H₂₅N₃O₆S

MW 483.54

InChIKey ILCSJYYZYFCEJZ-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 9

Unbranched_Chain 3

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 2.37

logP 5.0524

PSA 138.1

MR 131.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.99483

PM7_Total_Energy_ev -5791.87833

PM7_Electronic_Energy_ev -51125.11718

PM7_Dipole_Debye 4.10539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 463.46

PM7_COSMO_Volue_cubic_ang 548.82

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 2.974496443228454

OPENEYE_Name ethyl 4-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]butanoate

SMILES c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCC(=O)OCC)OC

Canonical_SMILES CCOC(=O)CCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N

InChI 1/C24H25N3O6S/c1-3-33-23(28)5-4-10-27-14-15(18-12-16(32-2)6-9-22(18)27)11-20-19-13-17(34(25,30)31)7-8-21(19)26-24(20)29/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,29)(H2,25,30,31)/f/h26H,25H2

InChI_3D 1S/C24H25N3O6S/c1-3-33-23(28)5-4-10-27-14-15(18-12-16(32-2)6-9-22(18)27)11-20-19-13-17(34(25,30)31)7-8-21(19)26-24(20)29/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,29)(H2,25,30,31)/b20-11-

AuxInfo 1/1/N:19,20,24,22,21,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,27,26,25,29,28,30,31,32,33,34/E:(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;s21;s22;s19;s7s11s23;s12s16;;d16;d18;;;s13s20;s18s24;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;3.9298,5.1211,0;5.526,7.2312,0;-.8639,-1.5013,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;5.217,6.2801,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.2607,5.8643,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.908,5.3291,0;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;6.0015,7.0767,0;5.0504,7.3857,0;5.6805,7.7067,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7414,6.4346,0;5.6925,6.1256,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL105061

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.sdf

Formula	C₂₄H₂₅N₃O₆S
MW	483.54
InChIKey	ILCSJYYZYFCEJZ-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	9
Unbranched_Chain	3
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	2.37
logP	5.0524
PSA	138.1
MR	131.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.99483
PM7_Total_Energy_ev	-5791.87833
PM7_Electronic_Energy_ev	-51125.11718
PM7_Dipole_Debye	4.10539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	463.46
PM7_COSMO_Volue_cubic_ang	548.82
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	2.974496443228454
OPENEYE_Name	ethyl 4-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]butanoate
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)CCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N
InChI	1/C24H25N3O6S/c1-3-33-23(28)5-4-10-27-14-15(18-12-16(32-2)6-9-22(18)27)11-20-19-13-17(34(25,30)31)7-8-21(19)26-24(20)29/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,29)(H2,25,30,31)/f/h26H,25H2
InChI_3D	1S/C24H25N3O6S/c1-3-33-23(28)5-4-10-27-14-15(18-12-16(32-2)6-9-22(18)27)11-20-19-13-17(34(25,30)31)7-8-21(19)26-24(20)29/h6-9,11-14H,3-5,10H2,1-2H3,(H,26,29)(H2,25,30,31)/b20-11-
AuxInfo	1/1/N:19,20,24,22,21,3,4,2,1,23,17,5,6,7,10,13,14,8,9,15,12,11,18,16,27,26,25,29,28,30,31,32,33,34/E:(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;s21;s22;s19;s7s11s23;s12s16;;d16;d18;;;s13s20;s18s24;s14s27d30d31;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;3.9298,5.1211,0;5.526,7.2312,0;-.8639,-1.5013,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;5.217,6.2801,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.2607,5.8643,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;4.908,5.3291,0;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;6.0015,7.0767,0;5.0504,7.3857,0;5.6805,7.7067,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.0963,4.0156,0;3.1453,4.3246,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;4.7414,6.4346,0;5.6925,6.1256,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL105061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105061.sdf