CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109978_m2 (10759)

Formula C₁₅H₉FO₅

MW 288.23

InChIKey GTPOZSFGPYTZLV-YDXMYABTNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.5674

PSA 83.83

MR 71.6166

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.06945

PM7_Total_Energy_ev -3906.16102

PM7_Electronic_Energy_ev -24114.53239

PM7_Dipole_Debye 26.30388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.42

PM7_LUMO_Energy_ev 4.238

PM7_COSMO_Area_square_ang 285.99

PM7_COSMO_Volue_cubic_ang 317.98

PM7_Electron_Affinity_ev -4.238

PM7_Ionization_Energy_ev 1.42

PM7_Energy_Gap_ev 5.658

PM7_Global_Hardness_ev 2.829

PM7_Global_Softness_ev 0.3534817956875221

PM7_Chemical_Potential_ev 1.409

PM7_Electronigativity_ev -1.409

PM7_Back_Donation_Energy_ev -0.70725

PM7_Electrophilicity_ev 0.35088034641215976

OPENEYE_Name 2-fluoro-2-(3-phenylphenoxy)propanedioate

SMILES c1ccc(cc1)c2cccc(c2)OC(C(=O)[O-])(C(=O)[O-])F

Canonical_SMILES OC(=O)C(C(=O)O)(Oc1cccc(c1)c1ccccc1)F

InChI 1/C15H11FO5/c16-15(13(17)18,14(19)20)21-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)/p-2/fC15H9FO5/q-2

InChI_3D 1S/C15H11FO5/c16-15(13(17)18,14(19)20)21-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,16,18,17,19,20/E:(2,3)(5,6)(13,14)(17,18,19,20)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCO-O-OOOFHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;;s13s14;s13;s14;d13;d14;s12s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;2.3856,7.3966,0;3.3871,6.398,0;2.3871,6.3966,0;1.5189,7.8953,0;3.8858,7.2648,0;3.2509,7.8979,0;3.8883,5.5327,0;2.3885,5.3966,0;1.3871,6.3951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;

Duplicates CHEMBL109978_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.sdf

Formula	C₁₅H₉FO₅
MW	288.23
InChIKey	GTPOZSFGPYTZLV-YDXMYABTNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.5674
PSA	83.83
MR	71.6166
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.06945
PM7_Total_Energy_ev	-3906.16102
PM7_Electronic_Energy_ev	-24114.53239
PM7_Dipole_Debye	26.30388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.42
PM7_LUMO_Energy_ev	4.238
PM7_COSMO_Area_square_ang	285.99
PM7_COSMO_Volue_cubic_ang	317.98
PM7_Electron_Affinity_ev	-4.238
PM7_Ionization_Energy_ev	1.42
PM7_Energy_Gap_ev	5.658
PM7_Global_Hardness_ev	2.829
PM7_Global_Softness_ev	0.3534817956875221
PM7_Chemical_Potential_ev	1.409
PM7_Electronigativity_ev	-1.409
PM7_Back_Donation_Energy_ev	-0.70725
PM7_Electrophilicity_ev	0.35088034641215976
OPENEYE_Name	2-fluoro-2-(3-phenylphenoxy)propanedioate
SMILES	c1ccc(cc1)c2cccc(c2)OC(C(=O)[O-])(C(=O)[O-])F
Canonical_SMILES	OC(=O)C(C(=O)O)(Oc1cccc(c1)c1ccccc1)F
InChI	1/C15H11FO5/c16-15(13(17)18,14(19)20)21-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)/p-2/fC15H9FO5/q-2
InChI_3D	1S/C15H11FO5/c16-15(13(17)18,14(19)20)21-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,16,18,17,19,20/E:(2,3)(5,6)(13,14)(17,18,19,20)/gE:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCCCCCCO-O-OOOFHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;;;s13s14;s13;s14;d13;d14;s12s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;2.3856,7.3966,0;3.3871,6.398,0;2.3871,6.3966,0;1.5189,7.8953,0;3.8858,7.2648,0;3.2509,7.8979,0;3.8883,5.5327,0;2.3885,5.3966,0;1.3871,6.3951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;
Duplicates	CHEMBL109978_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109978_m2.sdf