CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104333 (4492)

Formula C₁₉H₁₇N₃O₄S

MW 383.42

InChIKey GNCKEUJKZQDWAH-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 4.2461

PSA 111.8

MR 106.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.86925

PM7_Total_Energy_ev -4478.52653

PM7_Electronic_Energy_ev -34038.66113

PM7_Dipole_Debye 2.86136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 380.51

PM7_COSMO_Volue_cubic_ang 418.78

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 2.9617522571819426

OPENEYE_Name (3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide

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

Canonical_SMILES COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2C

InChI 1/C19H17N3O4S/c1-22-10-11(14-8-12(26-2)3-6-18(14)22)7-16-15-9-13(27(20,24)25)4-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H2,20,24,25)/f/h21H,20H2

InChI_3D 1S/C19H17N3O4S/c1-22-10-11(14-8-12(26-2)3-6-18(14)22)7-16-15-9-13(27(20,24)25)4-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H2,20,24,25)/b16-7-

AuxInfo 1/1/N:18,19,3,4,2,1,17,5,6,7,10,13,14,8,9,15,12,11,16,22,21,20,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s7s11s18;s12s16;;d16;;;s13s19;s14s22d24d25;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s21;s22;s22;/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;3.0028,2.268,0;-.8639,-1.5013,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL104333

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.sdf

Formula	C₁₉H₁₇N₃O₄S
MW	383.42
InChIKey	GNCKEUJKZQDWAH-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	4.2461
PSA	111.8
MR	106.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.86925
PM7_Total_Energy_ev	-4478.52653
PM7_Electronic_Energy_ev	-34038.66113
PM7_Dipole_Debye	2.86136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	380.51
PM7_COSMO_Volue_cubic_ang	418.78
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	2.9617522571819426
OPENEYE_Name	(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)N)cn2C
InChI	1/C19H17N3O4S/c1-22-10-11(14-8-12(26-2)3-6-18(14)22)7-16-15-9-13(27(20,24)25)4-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H2,20,24,25)/f/h21H,20H2
InChI_3D	1S/C19H17N3O4S/c1-22-10-11(14-8-12(26-2)3-6-18(14)22)7-16-15-9-13(27(20,24)25)4-5-17(15)21-19(16)23/h3-10H,1-2H3,(H,21,23)(H2,20,24,25)/b16-7-
AuxInfo	1/1/N:18,19,3,4,2,1,17,5,6,7,10,13,14,8,9,15,12,11,16,22,21,20,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;s7s11s18;s12s16;;d16;;;s13s19;s14s22d24d25;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s21;s22;s22;/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;3.0028,2.268,0;-.8639,-1.5013,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;3.4837,-5.336,0;5.3095,-6.1523,0;-.8653,-.5013,0;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;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL104333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104333.sdf