CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107273 (7754)

Formula C₂₀H₁₂FNO₂S

MW 349.38

InChIKey GIDBNTLNDUNAAM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.7489

PSA 74.41

MR 99.8482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.92356

PM7_Total_Energy_ev -4036.38802

PM7_Electronic_Energy_ev -27808.7038

PM7_Dipole_Debye 3.16459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 347.69

PM7_COSMO_Volue_cubic_ang 388.56

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 7.895

PM7_Global_Hardness_ev 3.9475

PM7_Global_Softness_ev 0.253324889170361

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.986875

PM7_Electrophilicity_ev 3.4798381570614314

OPENEYE_Name (3~{Z})-3-[(4-fluorophenyl)methylene]-5-(thiophene-2-carbonyl)indolin-2-one

SMILES c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)F)C(=O)N3

Canonical_SMILES Fc1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1

InChI 1/C20H12FNO2S/c21-14-6-3-12(4-7-14)10-16-15-11-13(5-8-17(15)22-20(16)24)19(23)18-2-1-9-25-18/h1-11H,(H,22,24)/f/h22H

InChI_3D 1S/C20H12FNO2S/c21-14-6-3-12(4-7-14)10-16-15-11-13(5-8-17(15)22-20(16)24)19(23)18-2-1-9-25-18/h1-11H,(H,22,24)/b16-10-

AuxInfo 1/1/N:1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,24,21,23,22,25/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;s14s18;d18;d20;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;/rC:-2.8188,1.2015,0;0,1.0058,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;4.7145,-1.6275,0;;1.736,1.0058,0;6.681,-2.0456,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;7.6591,-2.2535,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;2.8483,1.7924,0;

Duplicates CHEMBL107273

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.sdf

Formula	C₂₀H₁₂FNO₂S
MW	349.38
InChIKey	GIDBNTLNDUNAAM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.7489
PSA	74.41
MR	99.8482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.92356
PM7_Total_Energy_ev	-4036.38802
PM7_Electronic_Energy_ev	-27808.7038
PM7_Dipole_Debye	3.16459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	347.69
PM7_COSMO_Volue_cubic_ang	388.56
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	7.895
PM7_Global_Hardness_ev	3.9475
PM7_Global_Softness_ev	0.253324889170361
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.986875
PM7_Electrophilicity_ev	3.4798381570614314
OPENEYE_Name	(3~{Z})-3-[(4-fluorophenyl)methylene]-5-(thiophene-2-carbonyl)indolin-2-one
SMILES	c1cc(sc1)C(=O)c2ccc3c(c2)C(=Cc4ccc(cc4)F)C(=O)N3
Canonical_SMILES	Fc1ccc(cc1)/C=C/1C(=O)Nc2c1cc(cc2)C(=O)c1cccs1
InChI	1/C20H12FNO2S/c21-14-6-3-12(4-7-14)10-16-15-11-13(5-8-17(15)22-20(16)24)19(23)18-2-1-9-25-18/h1-11H,(H,22,24)/f/h22H
InChI_3D	1S/C20H12FNO2S/c21-14-6-3-12(4-7-14)10-16-15-11-13(5-8-17(15)22-20(16)24)19(23)18-2-1-9-25-18/h1-11H,(H,22,24)/b16-10-
AuxInfo	1/1/N:1,8,3,4,2,6,7,5,10,19,9,12,13,15,11,17,14,16,20,18,24,21,23,22,25/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s9;s3d4;s2d9;s5d11;s6d7;d8;s11;s17;s12w17;s13s16;s14s18;d18;d20;s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;/rC:-2.8188,1.2015,0;0,1.0058,0;5.0207,-2.5795,0;5.3815,-.8824,0;.868,1.5138,0;6.004,-2.7885,0;6.3648,-1.0915,0;-1.8392,.9933,0;.868,-.4978,0;-3.3165,.3342,0;1.736,-.0012,0;4.7145,-1.6275,0;;1.736,1.0058,0;6.681,-2.0456,0;-1.732,-.0025,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6938,1.3169,0;4.2858,.5024,0;-.8639,-1.5013,0;7.6591,-2.2535,0;-2.6496,-.4115,0;-3.0228,1.658,0;-.4337,1.2545,0;4.6856,-2.9506,0;5.2264,-.4071,0;.868,2.0138,0;6.157,-3.2645,0;6.6982,-.7189,0;-1.468,1.3283,0;.8677,-.9978,0;-3.8137,.2821,0;2.6682,-1.6351,0;2.8483,1.7924,0;
Duplicates	CHEMBL107273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107273.sdf