CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101022 (1083)

Formula C₁₅H₁₃NOS

MW 255.33

InChIKey MFRZHGSWQHNIEA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.9412

PSA 57.34

MR 79.7887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.30554

PM7_Total_Energy_ev -2675.63756

PM7_Electronic_Energy_ev -17515.92167

PM7_Dipole_Debye 3.58144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 274.25

PM7_COSMO_Volue_cubic_ang 304.07

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.102942029445361

OPENEYE_Name (3~{E})-3-[(5-ethyl-2-thienyl)methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3ccc(s3)CC)C(=O)N2

Canonical_SMILES CCc1ccc(s1)/C=C1/C(=O)Nc2c1cccc2

InChI 1/C15H13NOS/c1-2-10-7-8-11(18-10)9-13-12-5-3-4-6-14(12)16-15(13)17/h3-9H,2H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H13NOS/c1-2-10-7-8-11(18-10)9-13-12-5-3-4-6-14(12)16-15(13)17/h3-9H,2H2,1H3,(H,16,17)/b13-9+

AuxInfo 1/1/N:14,15,1,2,3,4,6,5,13,10,9,7,11,8,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s7;s11;s9w11;;s10s14;s8s12;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.5444,-2.9841,0;1.6773,-3.4852,0;1.736,-.0012,0;1.736,1.0058,0;2.3336,-2.0067,0;.9311,-2.8171,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.0244,-3.2364,0;-.0467,-3.0267,0;2.6938,1.3169,0;4.2858,.5024,0;1.339,-1.899,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.0015,-3.1867,0;1.6258,-3.9825,0;3.4918,-1.3676,0;-1.1293,-2.7475,0;-1.5133,-3.3412,0;-.9196,-3.7253,0;-.1515,-2.5378,0;.0581,-3.5156,0;2.8483,1.7924,0;

Duplicates CHEMBL101022;CHEMBL314146

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.sdf

Formula	C₁₅H₁₃NOS
MW	255.33
InChIKey	MFRZHGSWQHNIEA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.9412
PSA	57.34
MR	79.7887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.30554
PM7_Total_Energy_ev	-2675.63756
PM7_Electronic_Energy_ev	-17515.92167
PM7_Dipole_Debye	3.58144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	274.25
PM7_COSMO_Volue_cubic_ang	304.07
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.102942029445361
OPENEYE_Name	(3~{E})-3-[(5-ethyl-2-thienyl)methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3ccc(s3)CC)C(=O)N2
Canonical_SMILES	CCc1ccc(s1)/C=C1/C(=O)Nc2c1cccc2
InChI	1/C15H13NOS/c1-2-10-7-8-11(18-10)9-13-12-5-3-4-6-14(12)16-15(13)17/h3-9H,2H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H13NOS/c1-2-10-7-8-11(18-10)9-13-12-5-3-4-6-14(12)16-15(13)17/h3-9H,2H2,1H3,(H,16,17)/b13-9+
AuxInfo	1/1/N:14,15,1,2,3,4,6,5,13,10,9,7,11,8,12,16,17,18/F:m/rA:31nCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s7;s11;s9w11;;s10s14;s8s12;d12;s9s10;s1;s2;s3;s4;s5;s6;s13;s14;s14;s14;s15;s15;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.5444,-2.9841,0;1.6773,-3.4852,0;1.736,-.0012,0;1.736,1.0058,0;2.3336,-2.0067,0;.9311,-2.8171,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.0244,-3.2364,0;-.0467,-3.0267,0;2.6938,1.3169,0;4.2858,.5024,0;1.339,-1.899,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.0015,-3.1867,0;1.6258,-3.9825,0;3.4918,-1.3676,0;-1.1293,-2.7475,0;-1.5133,-3.3412,0;-.9196,-3.7253,0;-.1515,-2.5378,0;.0581,-3.5156,0;2.8483,1.7924,0;
Duplicates	CHEMBL101022;CHEMBL314146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101022.sdf