CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188774_s0 (103064)

Formula C₁₂H₁₄F₂O

MW 212.24

InChIKey MEFKJXCDKGYPSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.1055

PSA 20.23

MR 56.1538

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.64558

PM7_Total_Energy_ev -2889.35351

PM7_Electronic_Energy_ev -16721.76122

PM7_Dipole_Debye 4.10276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 233.05

PM7_COSMO_Volue_cubic_ang 262.19

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 2.643066897791474

OPENEYE_Name (3~{R})-2,2-difluoro-3-phenyl-hex-5-en-3-ol

SMILES c1ccc(cc1)C(CC=C)(C(C)(F)F)O

Canonical_SMILES C=CC[C@](C(F)(F)C)(c1ccccc1)O

InChI 1/C12H14F2O/c1-3-9-12(15,11(2,13)14)10-7-5-4-6-8-10/h3-8,15H,1,9H2,2H3

InChI_3D 1S/C12H14F2O/c1-3-9-12(15,11(2,13)14)10-7-5-4-6-8-10/h3-8,15H,1,9H2,2H3/t12-/m1/s1

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,10,6,12,11,14,15,13/E:(5,6)(7,8)(13,14)/rA:29cCCCCCCCCCCCCOFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;s6s10;s9s11;s11;s12;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.6264,0;2,3.7604,0;-2,3.7604,0;1,3.7604,0;0,3.7604,0;-1,3.7604,0;0,4.7604,0;-1,2.7604,0;-1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,4.6264,0;2.25,5.0594,0;2.25,3.3274,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;1,4.2604,0;1,3.2604,0;.433,5.0104,0;

Duplicates ChEBI188774_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.sdf

Formula	C₁₂H₁₄F₂O
MW	212.24
InChIKey	MEFKJXCDKGYPSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.1055
PSA	20.23
MR	56.1538
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.64558
PM7_Total_Energy_ev	-2889.35351
PM7_Electronic_Energy_ev	-16721.76122
PM7_Dipole_Debye	4.10276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	233.05
PM7_COSMO_Volue_cubic_ang	262.19
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	2.643066897791474
OPENEYE_Name	(3~{R})-2,2-difluoro-3-phenyl-hex-5-en-3-ol
SMILES	c1ccc(cc1)C(CC=C)(C(C)(F)F)O
Canonical_SMILES	C=CC[C@](C(F)(F)C)(c1ccccc1)O
InChI	1/C12H14F2O/c1-3-9-12(15,11(2,13)14)10-7-5-4-6-8-10/h3-8,15H,1,9H2,2H3
InChI_3D	1S/C12H14F2O/c1-3-9-12(15,11(2,13)14)10-7-5-4-6-8-10/h3-8,15H,1,9H2,2H3/t12-/m1/s1
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,10,6,12,11,14,15,13/E:(5,6)(7,8)(13,14)/rA:29cCCCCCCCCCCCCOFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s8;s6s10;s9s11;s11;s12;s12;s1;s2;s3;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.5,4.6264,0;2,3.7604,0;-2,3.7604,0;1,3.7604,0;0,3.7604,0;-1,3.7604,0;0,4.7604,0;-1,2.7604,0;-1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3,4.6264,0;2.25,5.0594,0;2.25,3.3274,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;1,4.2604,0;1,3.2604,0;.433,5.0104,0;
Duplicates	ChEBI188774_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188774_s0.sdf