CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104519 (4703)

Formula C₂₀H₁₉N₃O₄S

MW 397.45

InChIKey LAQJEWDIRFJSCE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 4.1974

PSA 97.81

MR 111.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.57151

PM7_Total_Energy_ev -4628.18555

PM7_Electronic_Energy_ev -36465.05869

PM7_Dipole_Debye 5.091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 394.81

PM7_COSMO_Volue_cubic_ang 442.94

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 7.315

PM7_Global_Hardness_ev 3.6575

PM7_Global_Softness_ev 0.2734107997265892

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.914375

PM7_Electrophilicity_ev 2.982032843472317

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

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

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

InChI 1/C20H19N3O4S/c1-21-28(25,26)14-5-6-18-16(10-14)17(20(24)22-18)8-12-11-23(2)19-7-4-13(27-3)9-15(12)19/h4-11,21H,1-3H3,(H,22,24)/f/h22H

InChI_3D 1S/C20H19N3O4S/c1-21-28(25,26)14-5-6-18-16(10-14)17(20(24)22-18)8-12-11-23(2)19-7-4-13(27-3)9-15(12)19/h4-11,21H,1-3H3,(H,22,24)/b17-8-

AuxInfo 1/1/N:19,18,20,3,4,2,1,17,5,6,7,10,13,14,8,9,15,12,11,16,23,22,21,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s7s11s18;s12s16;s19;d16;;;s13s20;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/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;4.575,-7.467,0;-.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;4.17,-7.7603,0;4.98,-7.1738,0;4.8683,-7.872,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.2899,-1.8114,0;3.4911,-6.7086,0;

Duplicates CHEMBL104519

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.sdf

Formula	C₂₀H₁₉N₃O₄S
MW	397.45
InChIKey	LAQJEWDIRFJSCE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	4.1974
PSA	97.81
MR	111.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.57151
PM7_Total_Energy_ev	-4628.18555
PM7_Electronic_Energy_ev	-36465.05869
PM7_Dipole_Debye	5.091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	394.81
PM7_COSMO_Volue_cubic_ang	442.94
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	7.315
PM7_Global_Hardness_ev	3.6575
PM7_Global_Softness_ev	0.2734107997265892
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.914375
PM7_Electrophilicity_ev	2.982032843472317
OPENEYE_Name	(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-~{N}-methyl-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)NC)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)NC)cn2C
InChI	1/C20H19N3O4S/c1-21-28(25,26)14-5-6-18-16(10-14)17(20(24)22-18)8-12-11-23(2)19-7-4-13(27-3)9-15(12)19/h4-11,21H,1-3H3,(H,22,24)/f/h22H
InChI_3D	1S/C20H19N3O4S/c1-21-28(25,26)14-5-6-18-16(10-14)17(20(24)22-18)8-12-11-23(2)19-7-4-13(27-3)9-15(12)19/h4-11,21H,1-3H3,(H,22,24)/b17-8-
AuxInfo	1/1/N:19,18,20,3,4,2,1,17,5,6,7,10,13,14,8,9,15,12,11,16,23,22,21,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s7s11s18;s12s16;s19;d16;;;s13s20;s14s23d25d26;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/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;4.575,-7.467,0;-.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;4.17,-7.7603,0;4.98,-7.1738,0;4.8683,-7.872,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;6.2899,-1.8114,0;3.4911,-6.7086,0;
Duplicates	CHEMBL104519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104519.sdf