CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183354_s0 (98166)

Formula C₂₇H₂₁FO₃

MW 412.46

InChIKey ISUOKKMFFFREDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.88

logP 6.227

PSA 43.37

MR 119.602

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.9714

PM7_Total_Energy_ev -4950.11575

PM7_Electronic_Energy_ev -39830.37546

PM7_Dipole_Debye 3.21518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 427

PM7_COSMO_Volue_cubic_ang 490.26

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 3.204274223208624

OPENEYE_Name (2~{S})-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-(2-naphthyl)butane-1,4-dione

SMILES c1ccc2cc(ccc2c1)C(=O)CC(c3ccc(cc3)OC)C(=O)c4ccc(cc4)F

Canonical_SMILES COc1ccc(cc1)[C@@H](C(=O)c1ccc(cc1)F)CC(=O)c1ccc2c(c1)cccc2

InChI 1/C27H21FO3/c1-31-24-14-10-19(11-15-24)25(27(30)20-8-12-23(28)13-9-20)17-26(29)22-7-6-18-4-2-3-5-21(18)16-22/h2-16,25H,17H2,1H3

InChI_3D 1S/C27H21FO3/c1-31-24-14-10-19(11-15-24)25(27(30)20-8-12-23(28)13-9-20)17-26(29)22-7-6-18-4-2-3-5-21(18)16-22/h2-16,25H,17H2,1H3/t25-/m0/s1

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,26,16,20,18,17,19,22,21,27,24,23,31,29,28,30/E:(8,9)(10,11)(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d9;s10;d7;s8;;d3s5;d4s15s16;s7d8;s6d15;s9d10;s11d12;s13d14;s18;s19;;s24;s20s23s26;d23;d24;s21s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.8058,-1.4884,0;6.0708,-1.4889,0;6.4435,2.8888,0;7.9463,2.0217,0;6.9459,3.7595,0;8.4487,2.8924,0;7.806,-2.4936,0;6.071,-2.4941,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.9381,-.9912,0;3.4735,1.0079,0;6.9463,2.0244,0;7.951,3.7657,0;6.9387,-3.0016,0;6.9379,.0088,0;4.3394,1.5081,0;7.9506,5.4978,0;5.2056,1.0084,0;6.0717,.5086,0;7.8038,.5091,0;4.3391,2.5081,0;8.4508,4.6319,0;6.939,-4.0016,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;8.2384,-1.2377,0;5.6381,-1.2384,0;5.9435,2.888,0;8.1958,1.5884,0;6.6945,4.1917,0;8.9487,2.8911,0;8.2399,-2.7422,0;5.6374,-2.7429,0;2.5999,2.0124,0;7.5176,5.2476,0;8.3835,5.7479,0;7.7004,5.9307,0;5.4554,1.4414,0;4.9557,.5753,0;5.8218,.0755,0;

Duplicates ChEBI183354_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.sdf

Formula	C₂₇H₂₁FO₃
MW	412.46
InChIKey	ISUOKKMFFFREDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.88
logP	6.227
PSA	43.37
MR	119.602
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.9714
PM7_Total_Energy_ev	-4950.11575
PM7_Electronic_Energy_ev	-39830.37546
PM7_Dipole_Debye	3.21518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	427
PM7_COSMO_Volue_cubic_ang	490.26
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	3.204274223208624
OPENEYE_Name	(2~{S})-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-4-(2-naphthyl)butane-1,4-dione
SMILES	c1ccc2cc(ccc2c1)C(=O)CC(c3ccc(cc3)OC)C(=O)c4ccc(cc4)F
Canonical_SMILES	COc1ccc(cc1)[C@@H](C(=O)c1ccc(cc1)F)CC(=O)c1ccc2c(c1)cccc2
InChI	1/C27H21FO3/c1-31-24-14-10-19(11-15-24)25(27(30)20-8-12-23(28)13-9-20)17-26(29)22-7-6-18-4-2-3-5-21(18)16-22/h2-16,25H,17H2,1H3
InChI_3D	1S/C27H21FO3/c1-31-24-14-10-19(11-15-24)25(27(30)20-8-12-23(28)13-9-20)17-26(29)22-7-6-18-4-2-3-5-21(18)16-22/h2-16,25H,17H2,1H3/t25-/m0/s1
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,26,16,20,18,17,19,22,21,27,24,23,31,29,28,30/E:(8,9)(10,11)(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d9;s10;d7;s8;;d3s5;d4s15s16;s7d8;s6d15;s9d10;s11d12;s13d14;s18;s19;;s24;s20s23s26;d23;d24;s21s25;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s25;s26;s26;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;7.8058,-1.4884,0;6.0708,-1.4889,0;6.4435,2.8888,0;7.9463,2.0217,0;6.9459,3.7595,0;8.4487,2.8924,0;7.806,-2.4936,0;6.071,-2.4941,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;6.9381,-.9912,0;3.4735,1.0079,0;6.9463,2.0244,0;7.951,3.7657,0;6.9387,-3.0016,0;6.9379,.0088,0;4.3394,1.5081,0;7.9506,5.4978,0;5.2056,1.0084,0;6.0717,.5086,0;7.8038,.5091,0;4.3391,2.5081,0;8.4508,4.6319,0;6.939,-4.0016,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;8.2384,-1.2377,0;5.6381,-1.2384,0;5.9435,2.888,0;8.1958,1.5884,0;6.6945,4.1917,0;8.9487,2.8911,0;8.2399,-2.7422,0;5.6374,-2.7429,0;2.5999,2.0124,0;7.5176,5.2476,0;8.3835,5.7479,0;7.7004,5.9307,0;5.4554,1.4414,0;4.9557,.5753,0;5.8218,.0755,0;
Duplicates	ChEBI183354_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183354_s0.sdf