CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185513 (2527301)

Formula C₃₅H₃₉F₃O₅

MW 596.69

InChIKey NZZONYDRVVYEDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.13

logP 7.9932

PSA 69.67

MR 161.385

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.58591

PM7_Total_Energy_ev -7697.78916

PM7_Electronic_Energy_ev -79372.84773

PM7_Dipole_Debye 6.59212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 554.45

PM7_COSMO_Volue_cubic_ang 737.07

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.987338867654085

OPENEYE_Name [(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate

SMILES c1cc(cc(c1)OC(F)(F)F)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1cccc(c1)OC(F)(F)F)C)C

InChI 1/C35H39F3O5/c1-22(21-42-32(41)14-11-25-9-6-10-27(18-25)43-35(36,37)38)7-5-8-23(2)28-15-16-34(4)19-29-24(3)17-31(40)33(29)26(20-39)12-13-30(28)34/h5-12,14,17-18,20,23,28-30,33H,13,15-16,19,21H2,1-4H3

InChI_3D 1S/C35H39F3O5/c1-22(21-42-32(41)14-11-25-9-6-10-27(18-25)43-35(36,37)38)7-5-8-23(2)28-15-16-34(4)19-29-24(3)17-31(40)33(29)26(20-39)12-13-30(28)34/h5-12,14,17-18,20,23,28-30,33H,13,15-16,19,21H2,1-4H3/b8-5-,14-11+,22-7-,26-12-/t23-,28+,29+,30-,33-,34+/m0/s1

AuxInfo 1/0/N:30,32,29,31,15,1,16,17,2,3,12,8,20,14,21,22,7,4,23,13,33,18,34,10,5,9,6,27,25,26,11,19,24,28,35,41,42,43,37,36,38,40,39/E:(36,37,38)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;;d11;d13;d19;s6s35;s19s33;s35;s35;s35;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;8.9616,-11.194,0;7.8617,-7.9101,0;8.4899,-8.6882,0;7.9629,-11.2449,0;9.2218,-10.2284,0;1.7328,-.0038,0;9.4491,-8.4056,0;1.7313,-1.0038,0;5.1896,-5.0088,0;4.3243,-4.5075,0;5.1882,-6.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;6.8673,-7.8042,0;4.5061,-8.7665,0;5.0048,-9.6332,0;6.6115,-10.2048,0;8.3839,-9.6826,0;7.6058,-10.3108,0;6.0893,-8.4324,0;5.1763,-8.0243,0;5.9833,-9.4267,0;7.417,-12.0827,0;5.1925,-3.0088,0;6.9425,-9.1441,0;6.5547,-5.6447,0;3.4605,-3.0063,0;6.0535,-6.51,0;-.866,4.2604,0;10.1559,-9.8714,0;9.684,-7.4335,0;3.4634,-1.0063,0;0,3.7604,0;2.5952,-2.505,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.2757,-11.583,0;8.1009,-7.4711,0;2.1662,.2456,0;9.8113,-8.7503,0;1.298,-1.2531,0;5.623,-4.7594,0;3.891,-4.7569,0;4.7548,-6.2581,0;7.0472,-7.3376,0;6.4632,-7.5097,0;4.1721,-8.3944,0;4.1012,-9.0598,0;4.5478,-9.8359,0;5.1587,-10.109,0;6.1544,-10.4075,0;6.689,-10.6987,0;8.8355,-9.468,0;8.0886,-10.4409,0;5.6559,-8.6817,0;4.7722,-7.7298,0;6.9981,-11.8098,0;7.8359,-12.3557,0;7.1441,-12.5017,0;5.4419,-3.4422,0;4.9432,-2.5754,0;5.6259,-2.7594,0;7.0838,-9.6237,0;6.8012,-8.6645,0;7.4221,-9.0028,0;6.9874,-5.8954,0;6.1221,-5.3941,0;6.8054,-5.2121,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.4861,-6.7607,0;

Duplicates CHEMBL5185513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.sdf

Formula	C₃₅H₃₉F₃O₅
MW	596.69
InChIKey	NZZONYDRVVYEDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.13
logP	7.9932
PSA	69.67
MR	161.385
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.58591
PM7_Total_Energy_ev	-7697.78916
PM7_Electronic_Energy_ev	-79372.84773
PM7_Dipole_Debye	6.59212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	554.45
PM7_COSMO_Volue_cubic_ang	737.07
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.987338867654085
OPENEYE_Name	[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)OC(F)(F)F)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1cccc(c1)OC(F)(F)F)C)C
InChI	1/C35H39F3O5/c1-22(21-42-32(41)14-11-25-9-6-10-27(18-25)43-35(36,37)38)7-5-8-23(2)28-15-16-34(4)19-29-24(3)17-31(40)33(29)26(20-39)12-13-30(28)34/h5-12,14,17-18,20,23,28-30,33H,13,15-16,19,21H2,1-4H3
InChI_3D	1S/C35H39F3O5/c1-22(21-42-32(41)14-11-25-9-6-10-27(18-25)43-35(36,37)38)7-5-8-23(2)28-15-16-34(4)19-29-24(3)17-31(40)33(29)26(20-39)12-13-30(28)34/h5-12,14,17-18,20,23,28-30,33H,13,15-16,19,21H2,1-4H3/b8-5-,14-11+,22-7-,26-12-/t23-,28+,29+,30-,33-,34+/m0/s1
AuxInfo	1/0/N:30,32,29,31,15,1,16,17,2,3,12,8,20,14,21,22,7,4,23,13,33,18,34,10,5,9,6,27,25,26,11,19,24,28,35,41,42,43,37,36,38,40,39/E:(36,37,38)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s10;s18;s28;;s18;s17s27s32;;d11;d13;d19;s6s35;s19s33;s35;s35;s35;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;8.9616,-11.194,0;7.8617,-7.9101,0;8.4899,-8.6882,0;7.9629,-11.2449,0;9.2218,-10.2284,0;1.7328,-.0038,0;9.4491,-8.4056,0;1.7313,-1.0038,0;5.1896,-5.0088,0;4.3243,-4.5075,0;5.1882,-6.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;6.8673,-7.8042,0;4.5061,-8.7665,0;5.0048,-9.6332,0;6.6115,-10.2048,0;8.3839,-9.6826,0;7.6058,-10.3108,0;6.0893,-8.4324,0;5.1763,-8.0243,0;5.9833,-9.4267,0;7.417,-12.0827,0;5.1925,-3.0088,0;6.9425,-9.1441,0;6.5547,-5.6447,0;3.4605,-3.0063,0;6.0535,-6.51,0;-.866,4.2604,0;10.1559,-9.8714,0;9.684,-7.4335,0;3.4634,-1.0063,0;0,3.7604,0;2.5952,-2.505,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.2757,-11.583,0;8.1009,-7.4711,0;2.1662,.2456,0;9.8113,-8.7503,0;1.298,-1.2531,0;5.623,-4.7594,0;3.891,-4.7569,0;4.7548,-6.2581,0;7.0472,-7.3376,0;6.4632,-7.5097,0;4.1721,-8.3944,0;4.1012,-9.0598,0;4.5478,-9.8359,0;5.1587,-10.109,0;6.1544,-10.4075,0;6.689,-10.6987,0;8.8355,-9.468,0;8.0886,-10.4409,0;5.6559,-8.6817,0;4.7722,-7.7298,0;6.9981,-11.8098,0;7.8359,-12.3557,0;7.1441,-12.5017,0;5.4419,-3.4422,0;4.9432,-2.5754,0;5.6259,-2.7594,0;7.0838,-9.6237,0;6.8012,-8.6645,0;7.4221,-9.0028,0;6.9874,-5.8954,0;6.1221,-5.3941,0;6.8054,-5.2121,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.4861,-6.7607,0;
Duplicates	CHEMBL5185513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185513.sdf