CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198554 (2541477)

Formula C₁₄H₁₆FNO₂

MW 249.29

InChIKey BXKLRQNWWNEHHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.8562

PSA 37.38

MR 70.7905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.36031

PM7_Total_Energy_ev -3177.96997

PM7_Electronic_Energy_ev -20150.71498

PM7_Dipole_Debye 5.30348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 273.49

PM7_COSMO_Volue_cubic_ang 310.69

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.4395

PM7_Electronigativity_ev 5.4395

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 3.7773726860717476

OPENEYE_Name 1-(3,3-dimethylbutyl)-5-fluoro-indoline-2,3-dione

SMILES c1cc(cc2c1N(C(=O)C2=O)CCC(C)(C)C)F

Canonical_SMILES Fc1ccc2c(c1)C(=O)C(=O)N2CCC(C)(C)C

InChI 1/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3

InChI_3D 1S/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3

AuxInfo 1/0/N:9,10,11,2,1,12,13,3,6,4,5,7,8,14,18,15,16,17/E:(1,2,3)/rA:34nCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;;;s12;s9s10s11s12;s5s8s13;d7;d8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;3.9298,5.1211,0;2.6698,4.4791,0;4.5719,3.8611,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0843,5.5967,0;2.8243,4.9546,0;2.5153,4.0036,0;2.1942,4.6336,0;4.4174,3.3855,0;4.7264,4.3366,0;5.0474,3.7066,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5198554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.sdf

Formula	C₁₄H₁₆FNO₂
MW	249.29
InChIKey	BXKLRQNWWNEHHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.8562
PSA	37.38
MR	70.7905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.36031
PM7_Total_Energy_ev	-3177.96997
PM7_Electronic_Energy_ev	-20150.71498
PM7_Dipole_Debye	5.30348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	273.49
PM7_COSMO_Volue_cubic_ang	310.69
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.4395
PM7_Electronigativity_ev	5.4395
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	3.7773726860717476
OPENEYE_Name	1-(3,3-dimethylbutyl)-5-fluoro-indoline-2,3-dione
SMILES	c1cc(cc2c1N(C(=O)C2=O)CCC(C)(C)C)F
Canonical_SMILES	Fc1ccc2c(c1)C(=O)C(=O)N2CCC(C)(C)C
InChI	1/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
InChI_3D	1S/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
AuxInfo	1/0/N:9,10,11,2,1,12,13,3,6,4,5,7,8,14,18,15,16,17/E:(1,2,3)/rA:34nCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;;;;;s12;s9s10s11s12;s5s8s13;d7;d8;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;2.6938,-.3125,0;3.2858,.5023,0;3.9298,5.1211,0;2.6698,4.4791,0;4.5719,3.8611,0;3.3118,3.219,0;3.0028,2.268,0;3.6208,4.1701,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.4054,4.9666,0;3.4543,5.2756,0;4.0843,5.5967,0;2.8243,4.9546,0;2.5153,4.0036,0;2.1942,4.6336,0;4.4174,3.3855,0;4.7264,4.3366,0;5.0474,3.7066,0;3.7873,3.0645,0;2.8363,3.3735,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5198554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198554.sdf