CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189822 (2531953)

Formula C₁₇H₁₄FNO₂

MW 283.3

InChIKey OWYRKHZUZQBEHJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

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 2.63

logP 3.4418

PSA 39.19

MR 78.1525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.76878

PM7_Total_Energy_ev -3518.42297

PM7_Electronic_Energy_ev -22710.14978

PM7_Dipole_Debye 5.49157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -1.031

PM7_COSMO_Area_square_ang 299.68

PM7_COSMO_Volue_cubic_ang 330.23

PM7_Electron_Affinity_ev 1.031

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -5.316

PM7_Electronigativity_ev 5.316

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 3.297532788798133

OPENEYE_Name (2~{E})-7-fluoro-2-[(5-methoxy-3-pyridyl)methylene]tetralin-1-one

SMILES c1cc(cc2c1CCC(=Cc3cc(cnc3)OC)C2=O)F

Canonical_SMILES COc1cncc(c1)/C=C/1CCc2c(C1=O)cc(cc2)F

InChI 1/C17H14FNO2/c1-21-15-7-11(9-19-10-15)6-13-3-2-12-4-5-14(18)8-16(12)17(13)20/h4-10H,2-3H2,1H3

InChI_3D 1S/C17H14FNO2/c1-21-15-7-11(9-19-10-15)6-13-3-2-12-4-5-14(18)8-16(12)17(13)20/h4-10H,2-3H2,1H3/b13-6+

AuxInfo 1/0/N:17,15,16,1,2,14,4,3,5,6,8,9,13,11,10,7,12,21,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s4d6;s2d3;s7;s12;s8w13;s9;s13s15;;d5s6;d12;s10s17;s11;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s17;/rC:-2.3709,-4.393,0;-3.244,-4.8919,0;-4.1141,-3.3897,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.2491,-2.8846,0;-.8675,.4975,0;-2.3781,-3.3875,0;.8675,.4975,0;-4.1156,-4.3902,0;-3.2491,-1.8846,0;-2.3803,-1.3797,0;-2.3818,-.3797,0;-1.5072,-2.8902,0;-1.5093,-1.8825,0;1.7313,-1.0038,0;0,2.0104,0;-4.1159,-1.3859,0;1.7328,-.0038,0;-4.9817,-4.8901,0;-1.9376,-4.6424,0;-3.2448,-5.3919,0;-4.5475,-3.1404,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8151,-.1303,0;-1.3374,-3.3605,0;-1.0148,-2.8035,0;-1.0168,-1.9686,0;-1.3387,-1.4125,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;

Duplicates CHEMBL5189822

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.sdf

Formula	C₁₇H₁₄FNO₂
MW	283.3
InChIKey	OWYRKHZUZQBEHJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
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	2.63
logP	3.4418
PSA	39.19
MR	78.1525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.76878
PM7_Total_Energy_ev	-3518.42297
PM7_Electronic_Energy_ev	-22710.14978
PM7_Dipole_Debye	5.49157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-1.031
PM7_COSMO_Area_square_ang	299.68
PM7_COSMO_Volue_cubic_ang	330.23
PM7_Electron_Affinity_ev	1.031
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-5.316
PM7_Electronigativity_ev	5.316
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	3.297532788798133
OPENEYE_Name	(2~{E})-7-fluoro-2-[(5-methoxy-3-pyridyl)methylene]tetralin-1-one
SMILES	c1cc(cc2c1CCC(=Cc3cc(cnc3)OC)C2=O)F
Canonical_SMILES	COc1cncc(c1)/C=C/1CCc2c(C1=O)cc(cc2)F
InChI	1/C17H14FNO2/c1-21-15-7-11(9-19-10-15)6-13-3-2-12-4-5-14(18)8-16(12)17(13)20/h4-10H,2-3H2,1H3
InChI_3D	1S/C17H14FNO2/c1-21-15-7-11(9-19-10-15)6-13-3-2-12-4-5-14(18)8-16(12)17(13)20/h4-10H,2-3H2,1H3/b13-6+
AuxInfo	1/0/N:17,15,16,1,2,14,4,3,5,6,8,9,13,11,10,7,12,21,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s4d6;s2d3;s7;s12;s8w13;s9;s13s15;;d5s6;d12;s10s17;s11;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s17;/rC:-2.3709,-4.393,0;-3.244,-4.8919,0;-4.1141,-3.3897,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.2491,-2.8846,0;-.8675,.4975,0;-2.3781,-3.3875,0;.8675,.4975,0;-4.1156,-4.3902,0;-3.2491,-1.8846,0;-2.3803,-1.3797,0;-2.3818,-.3797,0;-1.5072,-2.8902,0;-1.5093,-1.8825,0;1.7313,-1.0038,0;0,2.0104,0;-4.1159,-1.3859,0;1.7328,-.0038,0;-4.9817,-4.8901,0;-1.9376,-4.6424,0;-3.2448,-5.3919,0;-4.5475,-3.1404,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8151,-.1303,0;-1.3374,-3.3605,0;-1.0148,-2.8035,0;-1.0168,-1.9686,0;-1.3387,-1.4125,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;
Duplicates	CHEMBL5189822
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189822.sdf