CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184891 (99577)

Formula C₂₈H₃₈F₆O₂

MW 520.61

InChIKey WIHFNGKRMGPABR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 6.33

logP 7.8407

PSA 40.46

MR 130.956

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.88672

PM7_Total_Energy_ev -7337.86388

PM7_Electronic_Energy_ev -63700.62399

PM7_Dipole_Debye 2.8607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev 0.062

PM7_COSMO_Area_square_ang 488.79

PM7_COSMO_Volue_cubic_ang 627.78

PM7_Electron_Affinity_ev -0.062

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.261

PM7_Electronigativity_ev 4.261

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.099944598658339

OPENEYE_Name (1~{S},3~{E})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{S})-6,6,6-trifluoro-5-hydroxy-1,4-dimethyl-5-(trifluoromethyl)hex-2-enyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C)C(C(F)(F)F)(C(F)(F)F)O)C)C)CC(CC1)O

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

InChI 1/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(20)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-6,8,12-16H2,2-4H3

InChI_3D 1S/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(20)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-6,8,12-16H2,2-4H3/b9-7+,20-10+,21-11+/t18-,19+,22+,23-,24+,25-/m1/s1

AuxInfo 1/0/N:4,22,23,21,13,11,7,9,8,6,5,12,15,14,16,10,1,24,25,3,2,19,18,17,20,26,27,28,31,32,33,34,35,36,29,30/E:(27,28)(29,30,31,32,33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s20;;;s7s18s22;s8s23;s25;s26;s26;s19;s26;s27;s27;s27;s28;s28;s28;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s29;s30;/rC: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;2.8957,3.3222,0;3.0004,4.3167,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;3.5073,5.637,0;1.9822,2.9156,0;3.9139,4.7234,0;4.8275,5.13,0;5.2342,4.2165,0;5.7411,5.5367,0;-.8656,-4.2011,0;4.4209,6.0436,0;6.1478,4.6231,0;4.3206,3.8098,0;5.6408,3.3029,0;5.3344,6.4503,0;6.1478,4.6231,0;6.6547,5.9434,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.0505,5.4336,0;3.9641,5.8403,0;3.304,6.0938,0;1.5254,2.7122,0;4.1173,4.2666,0;-1.1874,-4.5838,0;4.7148,6.4481,0;

Duplicates ChEBI184891

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.sdf

Formula	C₂₈H₃₈F₆O₂
MW	520.61
InChIKey	WIHFNGKRMGPABR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	6.33
logP	7.8407
PSA	40.46
MR	130.956
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.88672
PM7_Total_Energy_ev	-7337.86388
PM7_Electronic_Energy_ev	-63700.62399
PM7_Dipole_Debye	2.8607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	0.062
PM7_COSMO_Area_square_ang	488.79
PM7_COSMO_Volue_cubic_ang	627.78
PM7_Electron_Affinity_ev	-0.062
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.261
PM7_Electronigativity_ev	4.261
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.099944598658339
OPENEYE_Name	(1~{S},3~{E})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},1~{R},4~{S})-6,6,6-trifluoro-5-hydroxy-1,4-dimethyl-5-(trifluoromethyl)hex-2-enyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C)C(C(F)(F)F)(C(F)(F)F)O)C)C)CC(CC1)O
Canonical_SMILES	O[C@H]1CCC(=C)/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C(F)(F)F)(C(F)(F)F)O)C)C)C)/C1
InChI	1/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(20)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-6,8,12-16H2,2-4H3
InChI_3D	1S/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(20)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-6,8,12-16H2,2-4H3/b9-7+,20-10+,21-11+/t18-,19+,22+,23-,24+,25-/m1/s1
AuxInfo	1/0/N:4,22,23,21,13,11,7,9,8,6,5,12,15,14,16,10,1,24,25,3,2,19,18,17,20,26,27,28,31,32,33,34,35,36,29,30/E:(27,28)(29,30,31,32,33,34)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;w7;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s20;;;s7s18s22;s8s23;s25;s26;s26;s19;s26;s27;s27;s27;s28;s28;s28;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s29;s30;/rC: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;2.8957,3.3222,0;3.0004,4.3167,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;1.5755,3.8291,0;3.5073,5.637,0;1.9822,2.9156,0;3.9139,4.7234,0;4.8275,5.13,0;5.2342,4.2165,0;5.7411,5.5367,0;-.8656,-4.2011,0;4.4209,6.0436,0;6.1478,4.6231,0;4.3206,3.8098,0;5.6408,3.3029,0;5.3344,6.4503,0;6.1478,4.6231,0;6.6547,5.9434,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.3002,3.0283,0;2.5959,4.6107,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;3.0505,5.4336,0;3.9641,5.8403,0;3.304,6.0938,0;1.5254,2.7122,0;4.1173,4.2666,0;-1.1874,-4.5838,0;4.7148,6.4481,0;
Duplicates	ChEBI184891
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184891.sdf