CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190035_s0 (104131)

Formula C₁₅H₁₃FO₄

MW 276.27

InChIKey PXJMZAQJKURKMR-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.092

PSA 77.76

MR 72.2338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.75643

PM7_Total_Energy_ev -3664.82732

PM7_Electronic_Energy_ev -22422.08705

PM7_Dipole_Debye 4.49433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 287.29

PM7_COSMO_Volue_cubic_ang 310.31

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.7645647192529794

OPENEYE_Name (2~{R})-2-[4-(3,4-dihydroxyphenyl)-3-fluoro-phenyl]propanoic acid

SMILES c1cc(cc(c1c2ccc(c(c2)O)O)F)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](c1ccc(c(c1)F)c1ccc(c(c1)O)O)C

InChI 1/C15H13FO4/c1-8(15(19)20)9-2-4-11(12(16)6-9)10-3-5-13(17)14(18)7-10/h2-8,17-18H,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H13FO4/c1-8(15(19)20)9-2-4-11(12(16)6-9)10-3-5-13(17)14(18)7-10/h2-8,17-18H,1H3,(H,19,20)/t8-/m1/s1

AuxInfo 1/1/N:14,3,2,1,4,6,5,15,9,7,8,12,10,11,13,20,17,18,16,19/E:(19,20)/F:14,3,2,1,4,6,5,15,9,7,8,12,10,11,13,20,17,18,19,16/rA:33cCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1s7;s3d6;s4;s5d10;s6d8;;;s9s13s14;d13;s10;s11;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-2.6003,1.4988,0;;-3.47,1.9925,0;-1.7394,3.0053,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,.4975,0;-3.4744,2.9977,0;-2.6091,3.5092,0;0,2.0104,0;3.2471,-.881,0;1.8805,-1.245,0;2.3818,-.3797,0;3.2456,-1.881,0;-4.3441,3.4913,0;-2.6135,4.5092,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;-2.5981,.9988,0;0,-.5,0;-3.9015,1.74,0;-1.3068,3.256,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;2.6324,.053,0;-4.7752,3.2381,0;-3.0477,4.7573,0;4.5465,-.6328,0;

Duplicates ChEBI190035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.sdf

Formula	C₁₅H₁₃FO₄
MW	276.27
InChIKey	PXJMZAQJKURKMR-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.092
PSA	77.76
MR	72.2338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.75643
PM7_Total_Energy_ev	-3664.82732
PM7_Electronic_Energy_ev	-22422.08705
PM7_Dipole_Debye	4.49433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	287.29
PM7_COSMO_Volue_cubic_ang	310.31
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.7645647192529794
OPENEYE_Name	(2~{R})-2-[4-(3,4-dihydroxyphenyl)-3-fluoro-phenyl]propanoic acid
SMILES	c1cc(cc(c1c2ccc(c(c2)O)O)F)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1ccc(c(c1)F)c1ccc(c(c1)O)O)C
InChI	1/C15H13FO4/c1-8(15(19)20)9-2-4-11(12(16)6-9)10-3-5-13(17)14(18)7-10/h2-8,17-18H,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H13FO4/c1-8(15(19)20)9-2-4-11(12(16)6-9)10-3-5-13(17)14(18)7-10/h2-8,17-18H,1H3,(H,19,20)/t8-/m1/s1
AuxInfo	1/1/N:14,3,2,1,4,6,5,15,9,7,8,12,10,11,13,20,17,18,16,19/E:(19,20)/F:14,3,2,1,4,6,5,15,9,7,8,12,10,11,13,20,17,18,19,16/rA:33cCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1s7;s3d6;s4;s5d10;s6d8;;;s9s13s14;d13;s10;s11;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;-2.6003,1.4988,0;;-3.47,1.9925,0;-1.7394,3.0053,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,.4975,0;-3.4744,2.9977,0;-2.6091,3.5092,0;0,2.0104,0;3.2471,-.881,0;1.8805,-1.245,0;2.3818,-.3797,0;3.2456,-1.881,0;-4.3441,3.4913,0;-2.6135,4.5092,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;-2.5981,.9988,0;0,-.5,0;-3.9015,1.74,0;-1.3068,3.256,0;1.3012,1.7514,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;2.6324,.053,0;-4.7752,3.2381,0;-3.0477,4.7573,0;4.5465,-.6328,0;
Duplicates	ChEBI190035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190035_s0.sdf