CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106095 (6395)

Formula C₂₆H₂₁N₃O₆S

MW 503.53

InChIKey SVZKJQVHCNFEOC-PNWKNORQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 5.4556

PSA 149.1

MR 137.829

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.27792

PM7_Total_Energy_ev -5982.95557

PM7_Electronic_Energy_ev -52079.93127

PM7_Dipole_Debye 1.39755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 480.11

PM7_COSMO_Volue_cubic_ang 557.64

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.04593204778157

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

SMILES c1cc(cc(c1)Cn2cc(c3c2ccc(c3)OC)C=C4c5cc(ccc5NC4=O)S(=O)(=O)N)C(=O)O

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2Cc1cccc(c1)C(=O)O

InChI 1/C26H21N3O6S/c1-35-18-5-8-24-20(11-18)17(14-29(24)13-15-3-2-4-16(9-15)26(31)32)10-22-21-12-19(36(27,33)34)6-7-23(21)28-25(22)30/h2-12,14H,13H2,1H3,(H,28,30)(H,31,32)(H2,27,33,34)/f/h28,31H,27H2

InChI_3D 1S/C26H21N3O6S/c1-35-18-5-8-24-20(11-18)17(14-29(24)13-15-3-2-4-16(9-15)26(31)32)10-22-21-12-19(36(27,33)34)6-7-23(21)28-25(22)30/h2-12,14H,13H2,1H3,(H,28,30)(H,31,32)(H2,27,33,34)/b22-10-

AuxInfo 1/1/N:25,1,3,2,6,7,5,4,10,23,8,9,26,11,16,14,15,19,20,12,13,21,18,17,22,24,29,28,27,30,31,34,32,33,35,36/E:(31,32)(33,34)/F:25,1,3,2,6,7,5,4,10,23,8,9,26,11,16,14,15,19,20,12,13,21,18,17,22,24,29,28,27,30,34,31,32,33,35,36/E:(33,34)/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;;s8;s9;s2d10;d11s12;d3s10;s4d12;s5d13;s6d8;s7d9;s13;s21;s15w21;s14;;s16;s11s17s26;s18s22;;d22;d24;;;s24;s19s25;s20s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;s26;s26;s28;s29;s29;s34;/rC:4.6044,4.3898,0;3.933,5.131,0;4.2937,3.4338,0;.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;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.9543,4.9259,0;2.6938,-.3125,0;3.3118,3.219,0;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;2.2862,5.67,0;-.8639,-1.5013,0;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.5966,6.6207,0;3.4837,-5.336,0;5.3095,-6.1523,0;1.3078,5.4635,0;-.8653,-.5013,0;4.3966,-5.7442,0;5.0933,4.4945,0;4.0875,5.6066,0;4.6294,3.0632,0;.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;2.1543,3.8674,0;3.7858,.5023,0;2.8999,-2.3484,0;-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;.9737,5.8356,0;

Duplicates CHEMBL106095

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.sdf

Formula	C₂₆H₂₁N₃O₆S
MW	503.53
InChIKey	SVZKJQVHCNFEOC-PNWKNORQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	5.4556
PSA	149.1
MR	137.829
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.27792
PM7_Total_Energy_ev	-5982.95557
PM7_Electronic_Energy_ev	-52079.93127
PM7_Dipole_Debye	1.39755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	480.11
PM7_COSMO_Volue_cubic_ang	557.64
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.04593204778157
OPENEYE_Name	3-[[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]methyl]benzoic acid
SMILES	c1cc(cc(c1)Cn2cc(c3c2ccc(c3)OC)C=C4c5cc(ccc5NC4=O)S(=O)(=O)N)C(=O)O
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2Cc1cccc(c1)C(=O)O
InChI	1/C26H21N3O6S/c1-35-18-5-8-24-20(11-18)17(14-29(24)13-15-3-2-4-16(9-15)26(31)32)10-22-21-12-19(36(27,33)34)6-7-23(21)28-25(22)30/h2-12,14H,13H2,1H3,(H,28,30)(H,31,32)(H2,27,33,34)/f/h28,31H,27H2
InChI_3D	1S/C26H21N3O6S/c1-35-18-5-8-24-20(11-18)17(14-29(24)13-15-3-2-4-16(9-15)26(31)32)10-22-21-12-19(36(27,33)34)6-7-23(21)28-25(22)30/h2-12,14H,13H2,1H3,(H,28,30)(H,31,32)(H2,27,33,34)/b22-10-
AuxInfo	1/1/N:25,1,3,2,6,7,5,4,10,23,8,9,26,11,16,14,15,19,20,12,13,21,18,17,22,24,29,28,27,30,31,34,32,33,35,36/E:(31,32)(33,34)/F:25,1,3,2,6,7,5,4,10,23,8,9,26,11,16,14,15,19,20,12,13,21,18,17,22,24,29,28,27,30,34,31,32,33,35,36/E:(33,34)/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;;;;;s8;s9;s2d10;d11s12;d3s10;s4d12;s5d13;s6d8;s7d9;s13;s21;s15w21;s14;;s16;s11s17s26;s18s22;;d22;d24;;;s24;s19s25;s20s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;s26;s26;s28;s29;s29;s34;/rC:4.6044,4.3898,0;3.933,5.131,0;4.2937,3.4338,0;.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;2.6436,3.9699,0;3.2858,.5023,0;1.736,-.0012,0;4.6223,-3.1049,0;2.9543,4.9259,0;2.6938,-.3125,0;3.3118,3.219,0;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;2.2862,5.67,0;-.8639,-1.5013,0;3.0028,2.268,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.5966,6.6207,0;3.4837,-5.336,0;5.3095,-6.1523,0;1.3078,5.4635,0;-.8653,-.5013,0;4.3966,-5.7442,0;5.0933,4.4945,0;4.0875,5.6066,0;4.6294,3.0632,0;.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;2.1543,3.8674,0;3.7858,.5023,0;2.8999,-2.3484,0;-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;.9737,5.8356,0;
Duplicates	CHEMBL106095
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106095.sdf