CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189868 (2532010)

Formula C₂₆H₂₅ClF₃NO₄

MW 507.94

InChIKey AIOKTMHCCJRGOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.05

logP 5.526

PSA 68.53

MR 129.162

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.85725

PM7_Total_Energy_ev -6561.65197

PM7_Electronic_Energy_ev -54310.02988

PM7_Dipole_Debye 9.83831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 486.4

PM7_COSMO_Volue_cubic_ang 574.94

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.3317377593360997

OPENEYE_Name (7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinoline-6,8-dione

SMILES c1cc(ccc1N2C=C3C(=C(C(=O)C(C3=O)(C)O)Cl)C=C2C=CC(=CC(C)CC)C)OC(F)(F)F

Canonical_SMILES CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1c1ccc(cc1)OC(F)(F)F)(C)O)C)C

InChI 1/C26H25ClF3NO4/c1-5-15(2)12-16(3)6-7-18-13-20-21(23(32)25(4,34)24(33)22(20)27)14-31(18)17-8-10-19(11-9-17)35-26(28,29)30/h6-15,34H,5H2,1-4H3

InChI_3D 1S/C26H25ClF3NO4/c1-5-15(2)12-16(3)6-7-18-13-20-21(23(32)25(4,34)24(33)22(20)27)14-31(18)17-8-10-19(11-9-17)35-26(28,29)30/h6-15,34H,5H2,1-4H3/b7-6+,16-12+/t15-,25+/m0/s1

AuxInfo 1/0/N:22,23,20,21,24,16,15,1,2,3,4,17,7,8,25,18,5,12,6,9,10,11,13,14,19,26,35,32,33,34,27,28,29,30,31/E:(8,9)(10,11)(28,29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;s13s14;s18;s19;;;s22;s17s23s24;;s5s8s12;d13;d14;s19;s6s26;s26;s26;s26;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;/rC:5.0074,2.8683,0;5.8669,1.3612,0;5.8806,3.3663,0;6.7401,1.8591,0;5.005,1.8683,0;6.7514,2.8642,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;4.3437,-.5122,0;4.3381,-1.5121,0;6.0701,-1.5219,0;5.2013,-2.017,0;0,1.0089,0;5.1957,-3.017,0;-.9845,.8333,0;8.6597,-3.0364,0;7.4382,-1.1635,0;7.7965,-2.5316,0;6.9333,-2.0267,0;8.2769,4.7311,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.605,2.651,0;8.2716,3.7311,0;7.2769,4.7364,0;9.2769,4.7258,0;8.2822,5.7311,0;.8718,-1.4993,0;4.5754,3.12,0;5.8635,.8612,0;5.8818,3.8663,0;7.171,1.6055,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;-.2851,3.0353,0;

Duplicates CHEMBL5189868

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.sdf

Formula	C₂₆H₂₅ClF₃NO₄
MW	507.94
InChIKey	AIOKTMHCCJRGOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.05
logP	5.526
PSA	68.53
MR	129.162
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.85725
PM7_Total_Energy_ev	-6561.65197
PM7_Electronic_Energy_ev	-54310.02988
PM7_Dipole_Debye	9.83831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	486.4
PM7_COSMO_Volue_cubic_ang	574.94
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.3317377593360997
OPENEYE_Name	(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinoline-6,8-dione
SMILES	c1cc(ccc1N2C=C3C(=C(C(=O)C(C3=O)(C)O)Cl)C=C2C=CC(=CC(C)CC)C)OC(F)(F)F
Canonical_SMILES	CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1c1ccc(cc1)OC(F)(F)F)(C)O)C)C
InChI	1/C26H25ClF3NO4/c1-5-15(2)12-16(3)6-7-18-13-20-21(23(32)25(4,34)24(33)22(20)27)14-31(18)17-8-10-19(11-9-17)35-26(28,29)30/h6-15,34H,5H2,1-4H3
InChI_3D	1S/C26H25ClF3NO4/c1-5-15(2)12-16(3)6-7-18-13-20-21(23(32)25(4,34)24(33)22(20)27)14-31(18)17-8-10-19(11-9-17)35-26(28,29)30/h6-15,34H,5H2,1-4H3/b7-6+,16-12+/t15-,25+/m0/s1
AuxInfo	1/0/N:22,23,20,21,24,16,15,1,2,3,4,17,7,8,25,18,5,12,6,9,10,11,13,14,19,26,35,32,33,34,27,28,29,30,31/E:(8,9)(10,11)(28,29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;s13s14;s18;s19;;;s22;s17s23s24;;s5s8s12;d13;d14;s19;s6s26;s26;s26;s26;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s30;/rC:5.0074,2.8683,0;5.8669,1.3612,0;5.8806,3.3663,0;6.7401,1.8591,0;5.005,1.8683,0;6.7514,2.8642,0;2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;4.3437,-.5122,0;4.3381,-1.5121,0;6.0701,-1.5219,0;5.2013,-2.017,0;0,1.0089,0;5.1957,-3.017,0;-.9845,.8333,0;8.6597,-3.0364,0;7.4382,-1.1635,0;7.7965,-2.5316,0;6.9333,-2.0267,0;8.2769,4.7311,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.605,2.651,0;8.2716,3.7311,0;7.2769,4.7364,0;9.2769,4.7258,0;8.2822,5.7311,0;.8718,-1.4993,0;4.5754,3.12,0;5.8635,.8612,0;5.8818,3.8663,0;7.171,1.6055,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;-.2851,3.0353,0;
Duplicates	CHEMBL5189868
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189868.sdf