CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106137 (6441)

Formula C₂₅H₃₈F₂O

MW 392.57

InChIKey OYZNWQVUZPIJFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.14

logP 8.4601

PSA 12.53

MR 119.03

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.57686

PM7_Total_Energy_ev -4808.85268

PM7_Electronic_Energy_ev -42657.49423

PM7_Dipole_Debye 3.71723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 425.96

PM7_COSMO_Volue_cubic_ang 583.47

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -4.7765

PM7_Electronigativity_ev 4.7765

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 2.6209020390580124

OPENEYE_Name (3~{S})-3-[(3~{E},7~{E},11~{E},15~{Z})-18,18-difluoro-3,7,12-trimethyl-octadeca-3,7,11,15,17-pentaenyl]-2,2-dimethyl-oxirane

SMILES C(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C=C(F)F

Canonical_SMILES C/C(=CCC/C=C(/CC/C=CC=C(F)F)C)/CC/C=C(/CC[C@@H]1OC1(C)C)C

InChI 1/C25H38F2O/c1-20(12-7-6-8-17-24(26)27)13-9-10-14-21(2)15-11-16-22(3)18-19-23-25(4,5)28-23/h6,8,13-14,16-17,23H,7,9-12,15,18-19H2,1-5H3

InChI_3D 1S/C25H38F2O/c1-20(12-7-6-8-17-24(26)27)13-9-10-14-21(2)15-11-16-22(3)18-19-23-25(4,5)28-23/h6,8,13-14,16-17,23H,7,9-12,15,18-19H2,1-5H3/b8-6-,20-13+,21-14+,22-16+/t23-/m0/s1

AuxInfo 1/0/N:13,14,15,16,17,3,18,1,19,20,21,22,4,5,23,6,2,24,25,7,8,9,11,10,12,27,28,26/E:(4,5)(26,27)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;;;w4;w5;w6;d2;;s11;s7;s8;s9;s12;s12;s3;s4;s5s19;s6;s7s18;s8s21;s9;s11s24;s11s12;s10;s10;s1;s2;s3;s4;s5;s6;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:2.5773,-4.6214,0;3.3429,-3.9781,0;1.6374,-4.2801,0;-1.5993,-5.8688,0;-2.1224,-2.9147,0;-3.5854,.3807,0;-.6594,-6.2101,0;-3.0623,-2.5734,0;-2.8198,1.024,0;4.2828,-4.3194,0;;1,0,0;-.485,-7.1948,0;-3.8279,-3.2167,0;-2.9942,2.0087,0;2.6449,.5973,0;1.3033,-1.7235,0;.8718,-4.9234,0;-1.7737,-4.8841,0;-1.948,-3.8994,0;-3.411,-.604,0;.1062,-5.5668,0;-3.2367,-1.5887,0;-1.8799,.6827,0;-.9399,.3413,0;.5,.8682,0;4.4572,-5.3041,0;5.0484,-3.6761,0;2.6645,-5.1137,0;3.2557,-3.4857,0;1.5502,-3.7877,0;-1.9821,-6.1904,0;-1.7396,-2.593,0;-4.0554,.5513,0;-.0866,-.4924,0;-.9773,-7.282,0;.0073,-7.1076,0;-.3978,-7.6871,0;-4.1496,-2.8339,0;-3.5062,-3.5995,0;-4.2107,-3.5384,0;-3.4865,1.9215,0;-2.5018,2.0959,0;-3.0814,2.501,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.5501,-4.5406,0;1.1935,-5.3062,0;-2.266,-4.9713,0;-1.2813,-4.7969,0;-1.4557,-3.8122,0;-2.4404,-3.9866,0;-2.9187,-.5168,0;-3.9034,-.6912,0;.4279,-5.9495,0;-.2154,-5.184,0;-3.729,-1.6759,0;-2.7443,-1.5015,0;-1.7092,1.1527,0;-2.0505,.2127,0;-1.1106,-.1286,0;-.7693,.8113,0;

Duplicates CHEMBL106137

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.sdf

Formula	C₂₅H₃₈F₂O
MW	392.57
InChIKey	OYZNWQVUZPIJFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.14
logP	8.4601
PSA	12.53
MR	119.03
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.57686
PM7_Total_Energy_ev	-4808.85268
PM7_Electronic_Energy_ev	-42657.49423
PM7_Dipole_Debye	3.71723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	425.96
PM7_COSMO_Volue_cubic_ang	583.47
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-4.7765
PM7_Electronigativity_ev	4.7765
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	2.6209020390580124
OPENEYE_Name	(3~{S})-3-[(3~{E},7~{E},11~{E},15~{Z})-18,18-difluoro-3,7,12-trimethyl-octadeca-3,7,11,15,17-pentaenyl]-2,2-dimethyl-oxirane
SMILES	C(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C=C(F)F
Canonical_SMILES	C/C(=CCC/C=C(/CC/C=CC=C(F)F)C)/CC/C=C(/CC[C@@H]1OC1(C)C)C
InChI	1/C25H38F2O/c1-20(12-7-6-8-17-24(26)27)13-9-10-14-21(2)15-11-16-22(3)18-19-23-25(4,5)28-23/h6,8,13-14,16-17,23H,7,9-12,15,18-19H2,1-5H3
InChI_3D	1S/C25H38F2O/c1-20(12-7-6-8-17-24(26)27)13-9-10-14-21(2)15-11-16-22(3)18-19-23-25(4,5)28-23/h6,8,13-14,16-17,23H,7,9-12,15,18-19H2,1-5H3/b8-6-,20-13+,21-14+,22-16+/t23-/m0/s1
AuxInfo	1/0/N:13,14,15,16,17,3,18,1,19,20,21,22,4,5,23,6,2,24,25,7,8,9,11,10,12,27,28,26/E:(4,5)(26,27)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;;;;w4;w5;w6;d2;;s11;s7;s8;s9;s12;s12;s3;s4;s5s19;s6;s7s18;s8s21;s9;s11s24;s11s12;s10;s10;s1;s2;s3;s4;s5;s6;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:2.5773,-4.6214,0;3.3429,-3.9781,0;1.6374,-4.2801,0;-1.5993,-5.8688,0;-2.1224,-2.9147,0;-3.5854,.3807,0;-.6594,-6.2101,0;-3.0623,-2.5734,0;-2.8198,1.024,0;4.2828,-4.3194,0;;1,0,0;-.485,-7.1948,0;-3.8279,-3.2167,0;-2.9942,2.0087,0;2.6449,.5973,0;1.3033,-1.7235,0;.8718,-4.9234,0;-1.7737,-4.8841,0;-1.948,-3.8994,0;-3.411,-.604,0;.1062,-5.5668,0;-3.2367,-1.5887,0;-1.8799,.6827,0;-.9399,.3413,0;.5,.8682,0;4.4572,-5.3041,0;5.0484,-3.6761,0;2.6645,-5.1137,0;3.2557,-3.4857,0;1.5502,-3.7877,0;-1.9821,-6.1904,0;-1.7396,-2.593,0;-4.0554,.5513,0;-.0866,-.4924,0;-.9773,-7.282,0;.0073,-7.1076,0;-.3978,-7.6871,0;-4.1496,-2.8339,0;-3.5062,-3.5995,0;-4.2107,-3.5384,0;-3.4865,1.9215,0;-2.5018,2.0959,0;-3.0814,2.501,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.5501,-4.5406,0;1.1935,-5.3062,0;-2.266,-4.9713,0;-1.2813,-4.7969,0;-1.4557,-3.8122,0;-2.4404,-3.9866,0;-2.9187,-.5168,0;-3.9034,-.6912,0;.4279,-5.9495,0;-.2154,-5.184,0;-3.729,-1.6759,0;-2.7443,-1.5015,0;-1.7092,1.1527,0;-2.0505,.2127,0;-1.1106,-.1286,0;-.7693,.8113,0;
Duplicates	CHEMBL106137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106137.sdf