CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190970 (104838)

Formula C₁₇H₁₅FO₄

MW 302.3

InChIKey VLHXJPAPLGACMR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.4446

PSA 55.76

MR 81.2135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.29092

PM7_Total_Energy_ev -3935.72627

PM7_Electronic_Energy_ev -25359.11715

PM7_Dipole_Debye 6.52463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 324.47

PM7_COSMO_Volue_cubic_ang 352.66

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 3.101460029977517

OPENEYE_Name (~{E})-3-(2,5-dimethoxyphenyl)-1-(5-fluoro-2-hydroxy-phenyl)prop-2-en-1-one

SMILES c1cc(c(cc1OC)C=CC(=O)c2cc(ccc2O)F)OC

Canonical_SMILES COc1ccc(cc1/C=C/C(=O)c1cc(F)ccc1O)OC

InChI 1/C17H15FO4/c1-21-13-5-8-17(22-2)11(9-13)3-6-15(19)14-10-12(18)4-7-16(14)20/h3-10,20H,1-2H3

InChI_3D 1S/C17H15FO4/c1-21-13-5-8-17(22-2)11(9-13)3-6-15(19)14-10-12(18)4-7-16(14)20/h3-10,20H,1-2H3/b6-3+

AuxInfo 1/0/N:16,17,13,4,1,14,3,2,5,6,7,12,9,8,15,11,10,22,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d5;s2d7;s3d8;s4d6;s7;w13;s8s14;;;d15;s11;s9s16;s10s17;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.4825,5.9963,0;2.6142,6.5027,0;.8675,.4975,0;1.7401,5.004,0;.8675,1.5027,0;2.6084,4.4976,0;;0,2.0104,0;3.4752,4.9963,0;1.7386,6.0091,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.866,-1.5,0;-.866,3.5104,0;3.47,2.995,0;4.339,4.4925,0;0,-1,0;0,3.0104,0;.8748,6.513,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.917,6.2438,0;2.6179,7.0027,0;1.3001,.2469,0;1.3067,4.7546,0;2.1673,1.7489,0;1.3057,3.2514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.3368,3.9925,0;

Duplicates ChEBI190970

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.sdf

Formula	C₁₇H₁₅FO₄
MW	302.3
InChIKey	VLHXJPAPLGACMR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.4446
PSA	55.76
MR	81.2135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.29092
PM7_Total_Energy_ev	-3935.72627
PM7_Electronic_Energy_ev	-25359.11715
PM7_Dipole_Debye	6.52463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	324.47
PM7_COSMO_Volue_cubic_ang	352.66
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	3.101460029977517
OPENEYE_Name	(~{E})-3-(2,5-dimethoxyphenyl)-1-(5-fluoro-2-hydroxy-phenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1OC)C=CC(=O)c2cc(ccc2O)F)OC
Canonical_SMILES	COc1ccc(cc1/C=C/C(=O)c1cc(F)ccc1O)OC
InChI	1/C17H15FO4/c1-21-13-5-8-17(22-2)11(9-13)3-6-15(19)14-10-12(18)4-7-16(14)20/h3-10,20H,1-2H3
InChI_3D	1S/C17H15FO4/c1-21-13-5-8-17(22-2)11(9-13)3-6-15(19)14-10-12(18)4-7-16(14)20/h3-10,20H,1-2H3/b6-3+
AuxInfo	1/0/N:16,17,13,4,1,14,3,2,5,6,7,12,9,8,15,11,10,22,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s1d5;s2d7;s3d8;s4d6;s7;w13;s8s14;;;d15;s11;s9s16;s10s17;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;3.4825,5.9963,0;2.6142,6.5027,0;.8675,.4975,0;1.7401,5.004,0;.8675,1.5027,0;2.6084,4.4976,0;;0,2.0104,0;3.4752,4.9963,0;1.7386,6.0091,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;.866,-1.5,0;-.866,3.5104,0;3.47,2.995,0;4.339,4.4925,0;0,-1,0;0,3.0104,0;.8748,6.513,0;-1.3001,.2469,0;-1.3012,1.7514,0;3.917,6.2438,0;2.6179,7.0027,0;1.3001,.2469,0;1.3067,4.7546,0;2.1673,1.7489,0;1.3057,3.2514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.3368,3.9925,0;
Duplicates	ChEBI190970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190970.sdf