CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100896 (942)

Formula C₂₂H₂₀F₂O₃

MW 370.4

InChIKey XOTXRFZXHHSRTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 5.2647

PSA 27.69

MR 96.226

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.54969

PM7_Total_Energy_ev -4786.02264

PM7_Electronic_Energy_ev -36973.89609

PM7_Dipole_Debye 1.38144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 361.11

PM7_COSMO_Volue_cubic_ang 428.2

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.919255311250714

OPENEYE_Name (4~{a}~{R},7~{a}~{R})-6,7~{a}-bis(4-fluorophenyl)spiro[4~{a},7-dihydrocyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]

SMILES c1cc(ccc1C2=CC3C(C2)(OOC4(O3)CCCC4)c5ccc(cc5)F)F

Canonical_SMILES Fc1ccc(cc1)C1=C[C@@H]2[C@](C1)(OOC1(O2)CCCC1)c1ccc(cc1)F

InChI 1/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2

InChI_3D 1S/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2/t20-,22-/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,18,19,13,15,9,14,10,11,12,20,22,21,26,27,23,25,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;s14;;s16;s16;s17;s13;s10s15s20;s18s19;s20s22;s21;s22s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-2.8259,-3.1667,0;-2.6445,-1.4412,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8256,-3.0616,0;-3.6442,-1.3361,0;;-2.2404,-2.3559,0;0,2.0104,0;-4.2398,-2.1458,0;.809,-1.5878,0;0,-1,0;-.809,-1.5878,0;.8364,-5.8536,0;1.7024,-5.3536,0;.0933,-5.1844,0;1.4945,-4.3754,0;.5,-2.5388,0;-.5,-2.5388,0;.5,-4.2709,0;1,-3.4049,0;-1,-3.4049,0;-.5,-4.2709,0;0,3.0104,0;-5.2343,-2.0412,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6218,-3.6231,0;-2.35,-1.0371,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1183,-3.467,0;-3.8462,-.8787,0;1.2845,-1.4333,0;-1.2658,-1.7912,0;-1.059,-1.1548,0;1.1303,-6.2581,0;.4648,-6.1881,0;2.178,-5.1991,0;1.9058,-5.8103,0;-.2006,-5.5889,0;-.3397,-4.9344,0;1.4945,-3.8754,0;1.9918,-4.3232,0;.9973,-2.4866,0;

Duplicates CHEMBL100896

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.sdf

Formula	C₂₂H₂₀F₂O₃
MW	370.4
InChIKey	XOTXRFZXHHSRTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	5.2647
PSA	27.69
MR	96.226
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.54969
PM7_Total_Energy_ev	-4786.02264
PM7_Electronic_Energy_ev	-36973.89609
PM7_Dipole_Debye	1.38144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	361.11
PM7_COSMO_Volue_cubic_ang	428.2
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.919255311250714
OPENEYE_Name	(4~{a}~{R},7~{a}~{R})-6,7~{a}-bis(4-fluorophenyl)spiro[4~{a},7-dihydrocyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]
SMILES	c1cc(ccc1C2=CC3C(C2)(OOC4(O3)CCCC4)c5ccc(cc5)F)F
Canonical_SMILES	Fc1ccc(cc1)C1=C[C@@H]2[C@](C1)(OOC1(O2)CCCC1)c1ccc(cc1)F
InChI	1/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2
InChI_3D	1S/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2/t20-,22-/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,18,19,13,15,9,14,10,11,12,20,22,21,26,27,23,25,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9d13;s14;;s16;s16;s17;s13;s10s15s20;s18s19;s20s22;s21;s22s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-2.8259,-3.1667,0;-2.6445,-1.4412,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8256,-3.0616,0;-3.6442,-1.3361,0;;-2.2404,-2.3559,0;0,2.0104,0;-4.2398,-2.1458,0;.809,-1.5878,0;0,-1,0;-.809,-1.5878,0;.8364,-5.8536,0;1.7024,-5.3536,0;.0933,-5.1844,0;1.4945,-4.3754,0;.5,-2.5388,0;-.5,-2.5388,0;.5,-4.2709,0;1,-3.4049,0;-1,-3.4049,0;-.5,-4.2709,0;0,3.0104,0;-5.2343,-2.0412,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6218,-3.6231,0;-2.35,-1.0371,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1183,-3.467,0;-3.8462,-.8787,0;1.2845,-1.4333,0;-1.2658,-1.7912,0;-1.059,-1.1548,0;1.1303,-6.2581,0;.4648,-6.1881,0;2.178,-5.1991,0;1.9058,-5.8103,0;-.2006,-5.5889,0;-.3397,-4.9344,0;1.4945,-3.8754,0;1.9918,-4.3232,0;.9973,-2.4866,0;
Duplicates	CHEMBL100896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100896.sdf