CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198428 (2541351)

Formula C₁₆H₁₂Cl₂FNO

MW 324.18

InChIKey KYMKXPCMJSKOFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.1104

PSA 20.31

MR 85.363

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.2379

PM7_Total_Energy_ev -3608.01749

PM7_Electronic_Energy_ev -24841.6707

PM7_Dipole_Debye 4.28077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 289.92

PM7_COSMO_Volue_cubic_ang 359.99

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.4189794622852876

OPENEYE_Name 3,3-dichloro-5-fluoro-1-(2-phenylethyl)indolin-2-one

SMILES c1ccc(cc1)CCN2c3ccc(cc3C(C2=O)(Cl)Cl)F

Canonical_SMILES Fc1ccc2c(c1)C(Cl)(Cl)C(=O)N2CCc1ccccc1

InChI 1/C16H12Cl2FNO/c17-16(18)13-10-12(19)6-7-14(13)20(15(16)21)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2

InChI_3D 1S/C16H12Cl2FNO/c17-16(18)13-10-12(19)6-7-14(13)20(15(16)21)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,15,16,8,10,12,9,11,13,14,20,21,19,17,18/E:(2,3)(4,5)(17,18)/rA:33nCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9s13;s10;s15;s11s13s16;d13;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:4.242,6.0821,0;4.9134,5.3409,0;3.2633,5.877,0;4.6027,4.3849,0;2.9527,4.921,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.6208,4.1701,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;3.5598,-.8125,0;2.287,-1.226,0;4.3965,6.5576,0;5.4023,5.4455,0;2.9292,6.2491,0;4.9384,4.0143,0;2.4633,4.8185,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5198428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.sdf

Formula	C₁₆H₁₂Cl₂FNO
MW	324.18
InChIKey	KYMKXPCMJSKOFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.1104
PSA	20.31
MR	85.363
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.2379
PM7_Total_Energy_ev	-3608.01749
PM7_Electronic_Energy_ev	-24841.6707
PM7_Dipole_Debye	4.28077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	289.92
PM7_COSMO_Volue_cubic_ang	359.99
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.4189794622852876
OPENEYE_Name	3,3-dichloro-5-fluoro-1-(2-phenylethyl)indolin-2-one
SMILES	c1ccc(cc1)CCN2c3ccc(cc3C(C2=O)(Cl)Cl)F
Canonical_SMILES	Fc1ccc2c(c1)C(Cl)(Cl)C(=O)N2CCc1ccccc1
InChI	1/C16H12Cl2FNO/c17-16(18)13-10-12(19)6-7-14(13)20(15(16)21)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChI_3D	1S/C16H12Cl2FNO/c17-16(18)13-10-12(19)6-7-14(13)20(15(16)21)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,15,16,8,10,12,9,11,13,14,20,21,19,17,18/E:(2,3)(4,5)(17,18)/rA:33nCCCCCCCCCCCCCCCCNOFClClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9s13;s10;s15;s11s13s16;d13;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;/rC:4.242,6.0821,0;4.9134,5.3409,0;3.2633,5.877,0;4.6027,4.3849,0;2.9527,4.921,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.6208,4.1701,0;1.736,1.0058,0;;3.2858,.5023,0;2.6938,-.3125,0;3.3118,3.219,0;3.0028,2.268,0;2.6938,1.3169,0;4.2858,.5024,0;-.8653,-.5013,0;3.5598,-.8125,0;2.287,-1.226,0;4.3965,6.5576,0;5.4023,5.4455,0;2.9292,6.2491,0;4.9384,4.0143,0;2.4633,4.8185,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5198428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198428.sdf