CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106226 (6542)

Formula C₁₈H₁₅N₃O₄S

MW 369.39

InChIKey SDSZFWFNRRXLGU-WNVDMVQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 4.2357

PSA 122.66

MR 101.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.03775

PM7_Total_Energy_ev -4328.76872

PM7_Electronic_Energy_ev -31769.97809

PM7_Dipole_Debye 2.36836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 361.05

PM7_COSMO_Volue_cubic_ang 394.94

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.7805

PM7_Electronigativity_ev 4.7805

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.0845161627750035

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

SMILES c1cc(cc2c1[nH]cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N

InChI 1/C18H15N3O4S/c1-25-11-2-4-16-13(7-11)10(9-20-16)6-15-14-8-12(26(19,23)24)3-5-17(14)21-18(15)22/h2-9,20H,1H3,(H,21,22)(H2,19,23,24)/f/h21H,19H2

InChI_3D 1S/C18H15N3O4S/c1-25-11-2-4-16-13(7-11)10(9-20-16)6-15-14-8-12(26(19,23)24)3-5-17(14)21-18(15)22/h2-9,20H,1H3,(H,21,22)(H2,19,23,24)/b15-6-

AuxInfo 1/1/N:18,3,4,1,2,17,5,6,7,10,13,14,8,9,15,11,12,16,21,19,20,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;s7s11;s12s16;;d16;;;s13s18;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s20;s21;s21;/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;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;

Duplicates CHEMBL106226

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.sdf

Formula	C₁₈H₁₅N₃O₄S
MW	369.39
InChIKey	SDSZFWFNRRXLGU-WNVDMVQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	4.2357
PSA	122.66
MR	101.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.03775
PM7_Total_Energy_ev	-4328.76872
PM7_Electronic_Energy_ev	-31769.97809
PM7_Dipole_Debye	2.36836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	361.05
PM7_COSMO_Volue_cubic_ang	394.94
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.7805
PM7_Electronigativity_ev	4.7805
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.0845161627750035
OPENEYE_Name	(3~{Z})-3-[(5-methoxy-1~{H}-indol-3-yl)methylene]-2-oxo-indoline-5-sulfonamide
SMILES	c1cc(cc2c1[nH]cc2C=C3c4cc(ccc4NC3=O)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)/C=C/1C(=O)Nc2c1cc(cc2)S(=O)(=O)N
InChI	1/C18H15N3O4S/c1-25-11-2-4-16-13(7-11)10(9-20-16)6-15-14-8-12(26(19,23)24)3-5-17(14)21-18(15)22/h2-9,20H,1H3,(H,21,22)(H2,19,23,24)/f/h21H,19H2
InChI_3D	1S/C18H15N3O4S/c1-25-11-2-4-16-13(7-11)10(9-20-16)6-15-14-8-12(26(19,23)24)3-5-17(14)21-18(15)22/h2-9,20H,1H3,(H,21,22)(H2,19,23,24)/b15-6-
AuxInfo	1/1/N:18,3,4,1,2,17,5,6,7,10,13,14,8,9,15,11,12,16,21,19,20,22,23,24,25,26/E:(23,24)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s6;d7s8;s1d8;s2d9;s3d5;s4d6;s9;s15;s10w15;;s7s11;s12s16;;d16;;;s13s18;s14s21d23d24;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;s18;s19;s20;s21;s21;/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;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;6.2899,-1.8114,0;3.4911,-6.7086,0;4.2817,-7.0621,0;
Duplicates	CHEMBL106226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106226.sdf