CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194365_s0 (2536977)

Formula C₁₆H₁₃FO₂

MW 256.28

InChIKey GTQMGSJAPMLXNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 3.17

logP 3.5526

PSA 26.3

MR 70.4255

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.20773

PM7_Total_Energy_ev -3196.27736

PM7_Electronic_Energy_ev -19968.79207

PM7_Dipole_Debye 1.98649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 274.84

PM7_COSMO_Volue_cubic_ang 300.38

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 2.9780275674396592

OPENEYE_Name (3~{S})-3-(4-fluorophenyl)-6-methoxy-indan-1-one

SMILES c1cc(cc2c1C(CC2=O)c3ccc(cc3)F)OC

Canonical_SMILES COc1ccc2c(c1)C(=O)C[C@H]2c1ccc(cc1)F

InChI 1/C16H13FO2/c1-19-12-6-7-13-14(9-16(18)15(13)8-12)10-2-4-11(17)5-3-10/h2-8,14H,9H2,1H3

InChI_3D 1S/C16H13FO2/c1-19-12-6-7-13-14(9-16(18)15(13)8-12)10-2-4-11(17)5-3-10/h2-8,14H,9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,2,3,5,6,4,1,7,14,9,12,11,10,15,8,13,19,17,18/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d8;s4d7;s5d6;s8;s13;s9s10s14;;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;/rC:.868,.5079,0;4.2064,2.1861,0;5.0739,.6835,0;;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;0,-1.0058,0;5.9504,2.1913,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-1.732,-1.0082,0;3.0028,-2.2695,0;-.8653,-1.507,0;6.8164,2.6913,0;.868,1.0079,0;3.773,2.4354,0;5.0732,.1835,0;-.4337,.2487,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;

Duplicates CHEMBL5194365_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.sdf

Formula	C₁₆H₁₃FO₂
MW	256.28
InChIKey	GTQMGSJAPMLXNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	3.17
logP	3.5526
PSA	26.3
MR	70.4255
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.20773
PM7_Total_Energy_ev	-3196.27736
PM7_Electronic_Energy_ev	-19968.79207
PM7_Dipole_Debye	1.98649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	274.84
PM7_COSMO_Volue_cubic_ang	300.38
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	2.9780275674396592
OPENEYE_Name	(3~{S})-3-(4-fluorophenyl)-6-methoxy-indan-1-one
SMILES	c1cc(cc2c1C(CC2=O)c3ccc(cc3)F)OC
Canonical_SMILES	COc1ccc2c(c1)C(=O)C[C@H]2c1ccc(cc1)F
InChI	1/C16H13FO2/c1-19-12-6-7-13-14(9-16(18)15(13)8-12)10-2-4-11(17)5-3-10/h2-8,14H,9H2,1H3
InChI_3D	1S/C16H13FO2/c1-19-12-6-7-13-14(9-16(18)15(13)8-12)10-2-4-11(17)5-3-10/h2-8,14H,9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,2,3,5,6,4,1,7,14,9,12,11,10,15,8,13,19,17,18/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d8;s4d7;s5d6;s8;s13;s9s10s14;;d13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;/rC:.868,.5079,0;4.2064,2.1861,0;5.0739,.6835,0;;5.0769,2.6887,0;5.9445,1.1861,0;.868,-1.5037,0;1.736,-1.0071,0;4.2093,1.186,0;1.736,0,0;0,-1.0058,0;5.9504,2.1913,0;2.6938,-1.3184,0;3.2858,-.5036,0;2.6938,.311,0;-1.732,-1.0082,0;3.0028,-2.2695,0;-.8653,-1.507,0;6.8164,2.6913,0;.868,1.0079,0;3.773,2.4354,0;5.0732,.1835,0;-.4337,.2487,0;5.0754,3.1887,0;6.3767,.9349,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;
Duplicates	CHEMBL5194365_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194365_s0.sdf