CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104651 (4833)

Formula C₂₅H₂₇N₃O₆S

MW 497.56

InChIKey XHTDZDXBNPQPFB-AEPMWGQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 4

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 2.86

logP 5.4425

PSA 138.1

MR 136.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.91084

PM7_Total_Energy_ev -5941.8427

PM7_Electronic_Energy_ev -54155.76236

PM7_Dipole_Debye 1.67697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 463.92

PM7_COSMO_Volue_cubic_ang 587.31

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 7.302

PM7_Global_Hardness_ev 3.651

PM7_Global_Softness_ev 0.27389756231169543

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -0.91275

PM7_Electrophilicity_ev 3.0226244864420706

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

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

Canonical_SMILES CCOC(=O)CCCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N

InChI 1/C25H27N3O6S/c1-3-34-24(29)6-4-5-11-28-15-16(19-13-17(33-2)7-10-23(19)28)12-21-20-14-18(35(26,31)32)8-9-22(20)27-25(21)30/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,30)(H2,26,31,32)/f/h27H,26H2

InChI_3D 1S/C25H27N3O6S/c1-3-34-24(29)6-4-5-11-28-15-16(19-13-17(33-2)7-10-23(19)28)12-21-20-14-18(35(26,31)32)8-9-22(20)27-25(21)30/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,30)(H2,26,31,32)/b21-12-

AuxInfo 1/1/N:19,20,25,22,23,21,3,4,2,1,24,17,5,6,7,10,13,14,8,9,15,12,11,18,16,28,27,26,30,29,31,32,33,34,35/E:(31,32)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s21;s22;s23;s19;s7s11s24;s12s16;;d16;d18;;;s13s20;s18s25;s14s28d31d32;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/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;2.9788,5.4301,0;.3335,5.379,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;1.2846,5.07,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.7708,6.4083,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;2.2356,4.761,0;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;.179,4.9035,0;.488,5.8545,0;-.142,5.5335,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4054,4.9666,0;4.0843,5.5967,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4391,5.5455,0;1.1301,4.5945,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL104651

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.sdf

Formula	C₂₅H₂₇N₃O₆S
MW	497.56
InChIKey	XHTDZDXBNPQPFB-AEPMWGQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	4
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	2.86
logP	5.4425
PSA	138.1
MR	136.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.91084
PM7_Total_Energy_ev	-5941.8427
PM7_Electronic_Energy_ev	-54155.76236
PM7_Dipole_Debye	1.67697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	463.92
PM7_COSMO_Volue_cubic_ang	587.31
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	7.302
PM7_Global_Hardness_ev	3.651
PM7_Global_Softness_ev	0.27389756231169543
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-0.91275
PM7_Electrophilicity_ev	3.0226244864420706
OPENEYE_Name	ethyl 5-[5-methoxy-3-[(~{Z})-(2-oxo-5-sulfamoyl-indolin-3-ylidene)methyl]indol-1-yl]pentanoate
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)CCCCC(=O)OCC)OC
Canonical_SMILES	CCOC(=O)CCCCn1cc(c2c1ccc(c2)OC)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N
InChI	1/C25H27N3O6S/c1-3-34-24(29)6-4-5-11-28-15-16(19-13-17(33-2)7-10-23(19)28)12-21-20-14-18(35(26,31)32)8-9-22(20)27-25(21)30/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,30)(H2,26,31,32)/f/h27H,26H2
InChI_3D	1S/C25H27N3O6S/c1-3-34-24(29)6-4-5-11-28-15-16(19-13-17(33-2)7-10-23(19)28)12-21-20-14-18(35(26,31)32)8-9-22(20)27-25(21)30/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,30)(H2,26,31,32)/b21-12-
AuxInfo	1/1/N:19,20,25,22,23,21,3,4,2,1,24,17,5,6,7,10,13,14,8,9,15,12,11,18,16,28,27,26,30,29,31,32,33,34,35/E:(31,32)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s21;s22;s23;s19;s7s11s24;s12s16;;d16;d18;;;s13s20;s18s25;s14s28d31d32;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/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;2.9788,5.4301,0;.3335,5.379,0;-.8639,-1.5013,0;3.9298,5.1211,0;3.6208,4.1701,0;3.3118,3.219,0;3.0028,2.268,0;1.2846,5.07,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;2.7708,6.4083,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;2.2356,4.761,0;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;.179,4.9035,0;.488,5.8545,0;-.142,5.5335,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;4.4054,4.9666,0;4.0843,5.5967,0;3.1453,4.3246,0;4.0963,4.0156,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;1.4391,5.5455,0;1.1301,4.5945,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL104651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104651.sdf