CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104691 (4879)

Formula C₂₁H₁₉N₃O₆S

MW 441.46

InChIKey YZOYWCSAGNFODI-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP 3.6522

PSA 135.11

MR 117.863

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.02866

PM7_Total_Energy_ev -5342.02215

PM7_Electronic_Energy_ev -42675.42687

PM7_Dipole_Debye 4.14054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 432.17

PM7_COSMO_Volue_cubic_ang 480.23

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.0365665319819204

OPENEYE_Name 2-[[(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indolin-5-yl]sulfonylamino]acetic acid

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

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

InChI 1/C21H19N3O6S/c1-24-11-12(15-8-13(30-2)3-6-19(15)24)7-17-16-9-14(4-5-18(16)23-21(17)27)31(28,29)22-10-20(25)26/h3-9,11,22H,10H2,1-2H3,(H,23,27)(H,25,26)/f/h23,25H

InChI_3D 1S/C21H19N3O6S/c1-24-11-12(15-8-13(30-2)3-6-19(15)24)7-17-16-9-14(4-5-18(16)23-21(17)27)31(28,29)22-10-20(25)26/h3-9,11,22H,10H2,1-2H3,(H,23,27)(H,25,26)/b17-7-

AuxInfo 1/1/N:19,20,3,4,2,1,17,5,6,21,7,10,13,14,8,9,15,12,11,18,16,24,23,22,26,29,25,27,28,30,31/E:(25,26)(28,29)/F:19,20,3,4,2,1,17,5,6,21,7,10,13,14,8,9,15,12,11,18,16,24,23,22,29,26,25,27,28,30,31/E:(28,29)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s7s11s19;s12s16;s21;d16;d18;;;s18;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s29;/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;5.1615,-8.2769,0;3.0028,2.268,0;-.8639,-1.5013,0;4.575,-7.467,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;6.1562,-8.174,0;3.4837,-5.336,0;5.3095,-6.1523,0;4.7534,-9.1899,0;-.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;4.98,-7.1738,0;4.17,-7.7603,0;6.2899,-1.8114,0;3.4911,-6.7086,0;5.0466,-9.5948,0;

Duplicates CHEMBL104691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.sdf

Formula	C₂₁H₁₉N₃O₆S
MW	441.46
InChIKey	YZOYWCSAGNFODI-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	3.6522
PSA	135.11
MR	117.863
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.02866
PM7_Total_Energy_ev	-5342.02215
PM7_Electronic_Energy_ev	-42675.42687
PM7_Dipole_Debye	4.14054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	432.17
PM7_COSMO_Volue_cubic_ang	480.23
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.0365665319819204
OPENEYE_Name	2-[[(3~{Z})-3-[(5-methoxy-1-methyl-indol-3-yl)methylene]-2-oxo-indolin-5-yl]sulfonylamino]acetic acid
SMILES	c1cc(cc2c1n(cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)NCC(=O)O)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(/C=C/1C(=O)Nc3c1cc(cc3)S(=O)(=O)NCC(=O)O)cn2C
InChI	1/C21H19N3O6S/c1-24-11-12(15-8-13(30-2)3-6-19(15)24)7-17-16-9-14(4-5-18(16)23-21(17)27)31(28,29)22-10-20(25)26/h3-9,11,22H,10H2,1-2H3,(H,23,27)(H,25,26)/f/h23,25H
InChI_3D	1S/C21H19N3O6S/c1-24-11-12(15-8-13(30-2)3-6-19(15)24)7-17-16-9-14(4-5-18(16)23-21(17)27)31(28,29)22-10-20(25)26/h3-9,11,22H,10H2,1-2H3,(H,23,27)(H,25,26)/b17-7-
AuxInfo	1/1/N:19,20,3,4,2,1,17,5,6,21,7,10,13,14,8,9,15,12,11,18,16,24,23,22,26,29,25,27,28,30,31/E:(25,26)(28,29)/F:19,20,3,4,2,1,17,5,6,21,7,10,13,14,8,9,15,12,11,18,16,24,23,22,29,26,25,27,28,30,31/E:(28,29)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;;;s18;s7s11s19;s12s16;s21;d16;d18;;;s18;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;s29;/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;5.1615,-8.2769,0;3.0028,2.268,0;-.8639,-1.5013,0;4.575,-7.467,0;2.6938,1.3169,0;5.8331,-2.0147,0;3.9885,-6.6571,0;4.8568,-.5164,0;6.1562,-8.174,0;3.4837,-5.336,0;5.3095,-6.1523,0;4.7534,-9.1899,0;-.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;4.98,-7.1738,0;4.17,-7.7603,0;6.2899,-1.8114,0;3.4911,-6.7086,0;5.0466,-9.5948,0;
Duplicates	CHEMBL104691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104691.sdf