CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101850 (1990)

Formula C₂₇H₄₀F₂O₃

MW 450.61

InChIKey CFIPSNSZMKOSRY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.87

PSA 60.69

MR 127.068

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.04301

PM7_Total_Energy_ev -5674.19407

PM7_Electronic_Energy_ev -51860.5757

PM7_Dipole_Debye 4.12057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 462.63

PM7_COSMO_Volue_cubic_ang 593.87

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.2615

PM7_Electronigativity_ev 4.2615

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.1143767900803354

OPENEYE_Name (1~{S},3~{R},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-4,4-difluoro-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CCC(C(C)(C)O)(F)F

Canonical_SMILES O[C@@H]1C[C@@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC(C(O)(C)C)(F)F)C)C)/C1

InChI 1/C27H40F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-10,17,21,23-24,30-32H,2,6-7,11-16H2,1,3-5H3

InChI_3D 1S/C27H40F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-10,17,21,23-24,30-32H,2,6-7,11-16H2,1,3-5H3/b19-8+,20-9-/t17-,21+,23+,24-,26-/m1/s1

AuxInfo 1/0/N:20,6,21,22,19,12,11,8,7,1,9,23,13,24,10,14,25,3,5,4,17,2,16,15,26,18,27,31,32,29,28,30/E:(3,4)(28,29)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s4;s5;s11;s12;;s3s14;s5s9;s10s14;s2s13s16;s18;;;;;s23;s2s20s23;s21s22;s24s26;s15;s17;s26;s27;s27;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;3.5198,7.0944,0;4.7799,7.7364,0;3.5437,3.9322,0;3.8527,4.8832,0;3.2346,2.9811,0;4.4708,6.7853,0;4.1618,5.8343,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.4219,6.4763,0;3.2107,6.1433,0;5.1128,5.5252,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;3.3653,6.6188,0;3.6743,7.5699,0;3.0443,7.2489,0;4.3044,7.8909,0;5.2554,7.5818,0;4.9344,8.2119,0;3.0682,4.0867,0;4.0192,3.7777,0;3.3772,5.0377,0;4.3283,4.7287,0;2.7591,3.1357,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.7935,6.8108,0;

Duplicates CHEMBL101850

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.sdf

Formula	C₂₇H₄₀F₂O₃
MW	450.61
InChIKey	CFIPSNSZMKOSRY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.87
PSA	60.69
MR	127.068
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.04301
PM7_Total_Energy_ev	-5674.19407
PM7_Electronic_Energy_ev	-51860.5757
PM7_Dipole_Debye	4.12057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	462.63
PM7_COSMO_Volue_cubic_ang	593.87
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.2615
PM7_Electronigativity_ev	4.2615
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.1143767900803354
OPENEYE_Name	(1~{S},3~{R},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-4,4-difluoro-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1=C(C2(CCCC(=CC=C3C(=C)C(CC(C3)O)O)C2C1)C)C(C)CCC(C(C)(C)O)(F)F
Canonical_SMILES	O[C@@H]1C[C@@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC(C(O)(C)C)(F)F)C)C)/C1
InChI	1/C27H40F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-10,17,21,23-24,30-32H,2,6-7,11-16H2,1,3-5H3
InChI_3D	1S/C27H40F2O3/c1-17(12-14-27(28,29)25(3,4)32)22-10-11-23-19(7-6-13-26(22,23)5)8-9-20-15-21(30)16-24(31)18(20)2/h8-10,17,21,23-24,30-32H,2,6-7,11-16H2,1,3-5H3/b19-8+,20-9-/t17-,21+,23+,24-,26-/m1/s1
AuxInfo	1/0/N:20,6,21,22,19,12,11,8,7,1,9,23,13,24,10,14,25,3,5,4,17,2,16,15,26,18,27,31,32,29,28,30/E:(3,4)(28,29)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;w4;w5s7;s1;s4;s5;s11;s12;;s3s14;s5s9;s10s14;s2s13s16;s18;;;;;s23;s2s20s23;s21s22;s24s26;s15;s17;s26;s27;s27;s1;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.2858,.5022,0;2.6938,1.3168,0;2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6938,-.3126,0;.8625,-3.5018,0;;0,1.0058,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;3.5198,7.0944,0;4.7799,7.7364,0;3.5437,3.9322,0;3.8527,4.8832,0;3.2346,2.9811,0;4.4708,6.7853,0;4.1618,5.8343,0;3.203,-6.1435,0;-.8656,-4.2011,0;5.4219,6.4763,0;3.2107,6.1433,0;5.1128,5.5252,0;3.7858,.5022,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;3.3653,6.6188,0;3.6743,7.5699,0;3.0443,7.2489,0;4.3044,7.8909,0;5.2554,7.5818,0;4.9344,8.2119,0;3.0682,4.0867,0;4.0192,3.7777,0;3.3772,5.0377,0;4.3283,4.7287,0;2.7591,3.1357,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;5.7935,6.8108,0;
Duplicates	CHEMBL101850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101850.sdf