CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188800 (103088)

Formula C₁₅H₁₁FO

MW 226.25

InChIKey CACPXSBNDMKMAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 31

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.0603

PSA 9.23

MR 62.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.58292

PM7_Total_Energy_ev -2749.849

PM7_Electronic_Energy_ev -16713.90029

PM7_Dipole_Debye 2.31585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.317

PM7_COSMO_Area_square_ang 241.67

PM7_COSMO_Volue_cubic_ang 263.17

PM7_Electron_Affinity_ev 0.317

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.518720037666933

OPENEYE_Name (3~{R})-5-fluorospiro[2~{H}-benzofuran-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]

SMILES c1ccc2c(c1)CC23c4cc(ccc4OC3)F

Canonical_SMILES Fc1ccc2c(c1)[C@@]1(CO2)Cc2c1cccc2

InChI 1/C15H11FO/c16-11-5-6-14-13(7-11)15(9-17-14)8-10-3-1-2-4-12(10)15/h1-7H,8-9H2

InChI_3D 1S/C15H11FO/c16-11-5-6-14-13(7-11)15(9-17-14)8-10-3-1-2-4-12(10)15/h1-7H,8-9H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,13,14,8,12,9,10,11,15,17,16/rA:28cCCCCCCCCCCCCCCCOFHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;;s9s10s13s14;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.3274,-4.7389,0;.3287,-4.7912,0;.2381,-3.0615,0;1.5,-.866,0;1,-1.7321,0;1.2367,-3.0092,0;1.7813,-3.8479,0;-.2159,-3.9525,0;2.366,-1.366,0;2.7996,-2.5904,0;1.866,-2.2321,0;2.7473,-3.589,0;-1.2145,-4.0049,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.5997,-5.1582,0;.1017,-5.2367,0;-.0342,-2.6422,0;2.616,-.933,0;2.799,-1.616,0;2.929,-2.1075,0;3.2934,-2.6686,0;

Duplicates ChEBI188800

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.sdf

Formula	C₁₅H₁₁FO
MW	226.25
InChIKey	CACPXSBNDMKMAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	31
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.0603
PSA	9.23
MR	62.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.58292
PM7_Total_Energy_ev	-2749.849
PM7_Electronic_Energy_ev	-16713.90029
PM7_Dipole_Debye	2.31585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.317
PM7_COSMO_Area_square_ang	241.67
PM7_COSMO_Volue_cubic_ang	263.17
PM7_Electron_Affinity_ev	0.317
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.518720037666933
OPENEYE_Name	(3~{R})-5-fluorospiro[2~{H}-benzofuran-3,7'-bicyclo[4.2.0]octa-1,3,5-triene]
SMILES	c1ccc2c(c1)CC23c4cc(ccc4OC3)F
Canonical_SMILES	Fc1ccc2c(c1)[C@@]1(CO2)Cc2c1cccc2
InChI	1/C15H11FO/c16-11-5-6-14-13(7-11)15(9-17-14)8-10-3-1-2-4-12(10)15/h1-7H,8-9H2
InChI_3D	1S/C15H11FO/c16-11-5-6-14-13(7-11)15(9-17-14)8-10-3-1-2-4-12(10)15/h1-7H,8-9H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,13,14,8,12,9,10,11,15,17,16/rA:28cCCCCCCCCCCCCCCCOFHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;s8;;s9s10s13s14;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.3274,-4.7389,0;.3287,-4.7912,0;.2381,-3.0615,0;1.5,-.866,0;1,-1.7321,0;1.2367,-3.0092,0;1.7813,-3.8479,0;-.2159,-3.9525,0;2.366,-1.366,0;2.7996,-2.5904,0;1.866,-2.2321,0;2.7473,-3.589,0;-1.2145,-4.0049,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.5997,-5.1582,0;.1017,-5.2367,0;-.0342,-2.6422,0;2.616,-.933,0;2.799,-1.616,0;2.929,-2.1075,0;3.2934,-2.6686,0;
Duplicates	ChEBI188800
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188800.sdf