CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191264 (105101)

Formula C₂₇H₃₇FO₂

MW 412.59

InChIKey NKOYFZVBKCJNED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 4.53

logP 5.8252

PSA 40.46

MR 123.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.64187

PM7_Total_Energy_ev -4870.78066

PM7_Electronic_Energy_ev -44569.77549

PM7_Dipole_Debye 4.8702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 438.69

PM7_COSMO_Volue_cubic_ang 559.85

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.133597225433526

OPENEYE_Name (1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-cyclohexanol

SMILES C(#CC(C)(C)O)CC(C1=CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)F)C)C

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

InChI 1/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3

InChI_3D 1S/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1

AuxInfo 1/0/N:22,8,23,24,21,1,14,25,13,10,9,3,11,2,15,12,16,26,5,7,6,19,4,18,17,27,20,30,28,29/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;;d5;w6;w7s9;s3;s6;s7;s13;s14;;s5s16;s7s11;s12s16;s4s15s18;s20;;;;s1;s4s22s25;s2s23s24;s19;s27;s17;s3;s8;s8;s9;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;s24;s24;s25;s25;s26;s28;s29;/rC:1.1008,2.8859,0;.1497,3.195,0;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;2.545,.4179,0;3.9539,1.9588,0;-.4923,4.4551,0;-1.1104,2.553,0;2.0518,2.5769,0;3.0029,2.2678,0;-.8013,3.504,0;-.8656,-4.2011,0;-1.7524,3.8131,0;2.9452,-5.4392,0;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;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-.9678,4.6096,0;-.0168,4.3006,0;-.3378,4.9306,0;-1.5859,2.7075,0;-.6349,2.3985,0;-1.2649,2.0775,0;1.8973,2.1014,0;2.2063,3.0524,0;3.1574,2.7434,0;-1.1874,-4.5838,0;-1.8563,4.3022,0;

Duplicates ChEBI191264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.sdf

Formula	C₂₇H₃₇FO₂
MW	412.59
InChIKey	NKOYFZVBKCJNED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	4.53
logP	5.8252
PSA	40.46
MR	123.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.64187
PM7_Total_Energy_ev	-4870.78066
PM7_Electronic_Energy_ev	-44569.77549
PM7_Dipole_Debye	4.8702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	438.69
PM7_COSMO_Volue_cubic_ang	559.85
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.133597225433526
OPENEYE_Name	(1~{R},3~{Z},5~{S})-3-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-4-ylidene]ethylidene]-5-fluoro-4-methylene-cyclohexanol
SMILES	C(#CC(C)(C)O)CC(C1=CCC2C1(CCCC2=CC=C3C(=C)C(CC(C3)O)F)C)C
Canonical_SMILES	O[C@H]1C[C@H](F)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CC#CC(O)(C)C)C)C)/C1
InChI	1/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3
InChI_3D	1S/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
AuxInfo	1/0/N:22,8,23,24,21,1,14,25,13,10,9,3,11,2,15,12,16,26,5,7,6,19,4,18,17,27,20,30,28,29/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s5;;d5;w6;w7s9;s3;s6;s7;s13;s14;;s5s16;s7s11;s12s16;s4s15s18;s20;;;;s1;s4s22s25;s2s23s24;s19;s27;s17;s3;s8;s8;s9;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;s24;s24;s25;s25;s26;s28;s29;/rC:1.1008,2.8859,0;.1497,3.195,0;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;2.545,.4179,0;3.9539,1.9588,0;-.4923,4.4551,0;-1.1104,2.553,0;2.0518,2.5769,0;3.0029,2.2678,0;-.8013,3.504,0;-.8656,-4.2011,0;-1.7524,3.8131,0;2.9452,-5.4392,0;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;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;-.9678,4.6096,0;-.0168,4.3006,0;-.3378,4.9306,0;-1.5859,2.7075,0;-.6349,2.3985,0;-1.2649,2.0775,0;1.8973,2.1014,0;2.2063,3.0524,0;3.1574,2.7434,0;-1.1874,-4.5838,0;-1.8563,4.3022,0;
Duplicates	ChEBI191264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191264.sdf