CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187404 (2529313)

Formula C₁₈H₁₄FN₃O₂

MW 323.33

InChIKey WTPFEFBIQHOJAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.5494

PSA 55.2

MR 90.8625

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.73075

PM7_Total_Energy_ev -4013.16821

PM7_Electronic_Energy_ev -29554.72425

PM7_Dipole_Debye 5.80788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 308.93

PM7_COSMO_Volue_cubic_ang 372.17

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.5021501337792644

OPENEYE_Name 5-fluoro-1-[2-(1-methylbenzimidazol-2-yl)ethyl]indoline-2,3-dione

SMILES c1ccc2c(c1)nc(n2C)CCN3c4ccc(cc4C(=O)C3=O)F

Canonical_SMILES Fc1ccc2c(c1)C(=O)C(=O)N2CCc1nc2c(n1C)cccc2

InChI 1/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3

InChI_3D 1S/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,6,5,17,18,7,12,8,9,11,10,13,14,15,24,19,20,21,22,23/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;s14;;s13;s17;s9d13;s10s13s16;s11s15s18;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6628,-1.2949,0;7.4142,-1.9634,0;8.5759,-.6732,0;7.8354,-.0012,0;1.736,-.0013,0;1.736,1.0058,0;6.8777,-.3124,0;8.3708,-1.6525,0;3.2858,.5022,0;7.8354,1.006,0;6.8776,1.3171,0;3.0029,2.2678,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2858,.5024,0;8.6444,1.5937,0;6.5684,2.2682,0;9.1149,-2.3206,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.1873,-1.4494,0;7.3117,-2.4528,0;9.0515,-.5189,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;5.2858,.0023,0;

Duplicates CHEMBL5187404

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.sdf

Formula	C₁₈H₁₄FN₃O₂
MW	323.33
InChIKey	WTPFEFBIQHOJAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.5494
PSA	55.2
MR	90.8625
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.73075
PM7_Total_Energy_ev	-4013.16821
PM7_Electronic_Energy_ev	-29554.72425
PM7_Dipole_Debye	5.80788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	308.93
PM7_COSMO_Volue_cubic_ang	372.17
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.5021501337792644
OPENEYE_Name	5-fluoro-1-[2-(1-methylbenzimidazol-2-yl)ethyl]indoline-2,3-dione
SMILES	c1ccc2c(c1)nc(n2C)CCN3c4ccc(cc4C(=O)C3=O)F
Canonical_SMILES	Fc1ccc2c(c1)C(=O)C(=O)N2CCc1nc2c(n1C)cccc2
InChI	1/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3
InChI_3D	1S/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,6,5,17,18,7,12,8,9,11,10,13,14,15,24,19,20,21,22,23/rA:38nCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;;s8;s14;;s13;s17;s9d13;s10s13s16;s11s15s18;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.6628,-1.2949,0;7.4142,-1.9634,0;8.5759,-.6732,0;7.8354,-.0012,0;1.736,-.0013,0;1.736,1.0058,0;6.8777,-.3124,0;8.3708,-1.6525,0;3.2858,.5022,0;7.8354,1.006,0;6.8776,1.3171,0;3.0029,2.2678,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2858,.5024,0;8.6444,1.5937,0;6.5684,2.2682,0;9.1149,-2.3206,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.1873,-1.4494,0;7.3117,-2.4528,0;9.0515,-.5189,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;5.2858,.0023,0;
Duplicates	CHEMBL5187404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187404.sdf