CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187339_s0 (101768)

Formula C₂₇H₄₂F₂O₂

MW 436.63

InChIKey LRNVEDCUBISUTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

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 1

XLogP3 0

XLogP 6.31

logP 6.9791

PSA 40.46

MR 126.381

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.38892

PM7_Total_Energy_ev -5406.76789

PM7_Electronic_Energy_ev -48663.38438

PM7_Dipole_Debye 6.0476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 470.72

PM7_COSMO_Volue_cubic_ang 581.18

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 1.9691641653197876

OPENEYE_Name (1~{R},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-4,4-difluoro-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-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)CCC(C(C)(C)O)(F)F)C)CC(CC1)O

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

InChI 1/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3

InChI_3D 1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23-,24+,26+/m1/s1

AuxInfo 1/0/N:4,20,21,22,19,11,9,7,6,5,10,13,12,23,14,24,8,1,25,3,2,17,16,15,26,18,27,30,31,28,29/E:(3,4)(28,29)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s16s20s23;s21s22;s24s26;s17;s26;s27;s27;s4;s4;s5;s6;s7;s7;s8;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;/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;2.6014,-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;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;1.2691,6.9766,0;-.1514,5.2497,0;1.6758,6.063,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;-1.1874,-4.5838,0;1.3214,7.4738,0;

Duplicates ChEBI187339_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.sdf

Formula	C₂₇H₄₂F₂O₂
MW	436.63
InChIKey	LRNVEDCUBISUTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
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	1
XLogP3	0
XLogP	6.31
logP	6.9791
PSA	40.46
MR	126.381
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.38892
PM7_Total_Energy_ev	-5406.76789
PM7_Electronic_Energy_ev	-48663.38438
PM7_Dipole_Debye	6.0476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	470.72
PM7_COSMO_Volue_cubic_ang	581.18
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	1.9691641653197876
OPENEYE_Name	(1~{R},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-4,4-difluoro-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-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)CCC(C(C)(C)O)(F)F)C)CC(CC1)O
Canonical_SMILES	O[C@@H]1CCC(=C)/C(=CC=C2/CCC[C@@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)(F)F)C)C)/C1
InChI	1/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3
InChI_3D	1S/C27H42F2O2/c1-18-8-11-22(30)17-21(18)10-9-20-7-6-15-26(5)23(12-13-24(20)26)19(2)14-16-27(28,29)25(3,4)31/h9-10,19,22-24,30-31H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23-,24+,26+/m1/s1
AuxInfo	1/0/N:4,20,21,22,19,11,9,7,6,5,10,13,12,23,14,24,8,1,25,3,2,17,16,15,26,18,27,30,31,28,29/E:(3,4)(28,29)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s16s20s23;s21s22;s24s26;s17;s26;s27;s27;s4;s4;s5;s6;s7;s7;s8;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;/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;2.6014,-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;2.8957,3.3222,0;-.558,6.1632,0;-.0511,7.4835,0;1.5755,3.8291,0;1.1688,4.7427,0;1.9822,2.9156,0;.3555,6.5699,0;.7622,5.6563,0;-.8656,-4.2011,0;1.2691,6.9766,0;-.1514,5.2497,0;1.6758,6.063,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;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;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;-.3547,5.7064,0;-.7614,6.62,0;-1.0148,5.9599,0;-.5079,7.2801,0;.4057,7.6868,0;-.2545,7.9403,0;2.0323,4.0325,0;1.1187,3.6258,0;.7121,4.5394,0;1.6256,4.9461,0;1.5254,2.7122,0;-1.1874,-4.5838,0;1.3214,7.4738,0;
Duplicates	ChEBI187339_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187339_s0.sdf