CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196070 (2538834)

Formula C₂₈H₃₅F₃O₃

MW 476.58

InChIKey OUWHEVORFLHJRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 6.0543

PSA 57.53

MR 127.796

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.76673

PM7_Total_Energy_ev -6194.94394

PM7_Electronic_Energy_ev -57794.92604

PM7_Dipole_Debye 4.60409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 444.11

PM7_COSMO_Volue_cubic_ang 580.58

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -5.5305

PM7_Electronigativity_ev 5.5305

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 3.4125215050764255

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(trifluoromethyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one

SMILES c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(F)(F)F

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(F)(F)F)/C3

InChI 1/C28H35F3O3/c1-6-25(4)15-21(32)26(5)16(2)11-12-27(17(3)24(25)34)14-19(22(33)23(26)27)13-18-7-9-20(10-8-18)28(29,30)31/h6-10,13,16-17,21,23-24,32,34H,1,11-12,14-15H2,2-5H3

InChI_3D 1S/C28H35F3O3/c1-6-25(4)15-21(32)26(5)16(2)11-12-27(17(3)24(25)34)14-19(22(33)23(26)27)13-18-7-9-20(10-8-18)28(29,30)31/h6-10,13,16-17,21,23-24,32,34H,1,11-12,14-15H2,2-5H3/b19-13+/t16-,17+,21-,23+,24+,25-,26+,27+/m1/s1

AuxInfo 1/0/N:9,24,25,26,27,11,1,2,3,4,13,14,10,12,15,17,18,5,7,6,19,8,16,20,21,23,22,28,32,33,34,30,29,31/E:(7,8)(9,10)(29,30,31)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s7;;s13;;s8;s13;;s15;s18;s11s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;s6;d8;s19;s20;s28;s28;s28;s1;s2;s3;s4;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:5.7402,3.9831,0;4.0052,3.9932,0;5.746,4.9883,0;4.011,4.9983,0;4.8698,3.4907,0;4.8815,5.501,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;4.8872,6.501,0;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;5.8872,6.4952,0;3.8873,6.5068,0;4.893,7.501,0;6.1714,3.73,0;3.5711,3.745,0;6.1812,5.2345,0;3.5787,5.2496,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5196070

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.sdf

Formula	C₂₈H₃₅F₃O₃
MW	476.58
InChIKey	OUWHEVORFLHJRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	6.0543
PSA	57.53
MR	127.796
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.76673
PM7_Total_Energy_ev	-6194.94394
PM7_Electronic_Energy_ev	-57794.92604
PM7_Dipole_Debye	4.60409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	444.11
PM7_COSMO_Volue_cubic_ang	580.58
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-5.5305
PM7_Electronigativity_ev	5.5305
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	3.4125215050764255
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},10~{E},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-10-[[4-(trifluoromethyl)phenyl]methylene]-4-vinyl-tricyclo[5.4.3.0^{1,8}]tetradecan-9-one
SMILES	c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(F)(F)F
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(F)(F)F)/C3
InChI	1/C28H35F3O3/c1-6-25(4)15-21(32)26(5)16(2)11-12-27(17(3)24(25)34)14-19(22(33)23(26)27)13-18-7-9-20(10-8-18)28(29,30)31/h6-10,13,16-17,21,23-24,32,34H,1,11-12,14-15H2,2-5H3
InChI_3D	1S/C28H35F3O3/c1-6-25(4)15-21(32)26(5)16(2)11-12-27(17(3)24(25)34)14-19(22(33)23(26)27)13-18-7-9-20(10-8-18)28(29,30)31/h6-10,13,16-17,21,23-24,32,34H,1,11-12,14-15H2,2-5H3/b19-13+/t16-,17+,21-,23+,24+,25-,26+,27+/m1/s1
AuxInfo	1/0/N:9,24,25,26,27,11,1,2,3,4,13,14,10,12,15,17,18,5,7,6,19,8,16,20,21,23,22,28,32,33,34,30,29,31/E:(7,8)(9,10)(29,30,31)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s7;;s13;;s8;s13;;s15;s18;s11s15s20;s12s14s16s18;s16s17s19;s17;s18;s21;s23;s6;d8;s19;s20;s28;s28;s28;s1;s2;s3;s4;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:5.7402,3.9831,0;4.0052,3.9932,0;5.746,4.9883,0;4.011,4.9983,0;4.8698,3.4907,0;4.8815,5.501,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;4.8872,6.501,0;4.6138,-.4745,0;.2769,-2.8239,0;-1.2898,1.2523,0;5.8872,6.4952,0;3.8873,6.5068,0;4.893,7.501,0;6.1714,3.73,0;3.5711,3.745,0;6.1812,5.2345,0;3.5787,5.2496,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5196070
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196070.sdf