CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185238 (2527000)

Formula C₃₀H₃₁ClF₃NO₄

MW 562.03

InChIKey FWYXCTFSSJNYTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 6.4

logP 6.4705

PSA 65.37

MR 146.438

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.46218

PM7_Total_Energy_ev -7134.76295

PM7_Electronic_Energy_ev -64267.45672

PM7_Dipole_Debye 7.50338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 543.22

PM7_COSMO_Volue_cubic_ang 671.34

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 3.0830250241612593

OPENEYE_Name [(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-[2-[3-(trifluoromethyl)phenyl]ethyl]-7-isoquinolyl] acetate

SMILES c1cc(cc(c1)C(F)(F)F)CCN2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C

Canonical_SMILES CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1CCc1cccc(c1)C(F)(F)F)(C)OC(=O)C)C)C

InChI 1/C30H31ClF3NO4/c1-6-18(2)14-19(3)10-11-23-16-24-25(27(37)29(5,39-20(4)36)28(38)26(24)31)17-35(23)13-12-21-8-7-9-22(15-21)30(32,33)34/h7-11,14-18H,6,12-13H2,1-5H3

InChI_3D 1S/C30H31ClF3NO4/c1-6-18(2)14-19(3)10-11-23-16-24-25(27(37)29(5,39-20(4)36)28(38)26(24)31)17-35(23)13-12-21-8-7-9-22(15-21)30(32,33)34/h7-11,14-18H,6,12-13H2,1-5H3/b11-10+,19-14+/t18-,29+/m0/s1

AuxInfo 1/0/N:24,25,21,22,23,27,1,2,3,16,15,26,28,17,4,7,8,29,18,19,5,6,12,9,10,11,13,14,20,30,39,36,37,38,31,34,32,33,35/E:(32,33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;s5;s24;s26;s17s25s27;s6;s8s12s28;d13;d14;d19;s19s20;s30;s30;s30;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:7.8258,2.4757,0;6.9549,1.9841,0;7.8326,3.4809,0;6.0977,3.4927,0;6.0908,2.4875,0;6.9686,3.9945,0;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;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;5.2222,1.9921,0;7.7965,-2.5316,0;4.3535,1.4968,0;6.9333,-2.0267,0;6.9754,4.9945,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;7.9753,4.9877,0;5.9754,5.0013,0;6.9822,5.9945,0;.8718,-1.4993,0;8.2567,2.2222,0;6.9516,1.4842,0;8.268,3.7267,0;5.6656,3.7444,0;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;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;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;4.9745,2.4265,0;5.4698,1.5578,0;8.049,-2.1,0;7.5441,-2.9632,0;4.6012,1.0624,0;4.1058,1.9311,0;6.6809,-2.4583,0;

Duplicates CHEMBL5185238

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.sdf

Formula	C₃₀H₃₁ClF₃NO₄
MW	562.03
InChIKey	FWYXCTFSSJNYTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	6.4
logP	6.4705
PSA	65.37
MR	146.438
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.46218
PM7_Total_Energy_ev	-7134.76295
PM7_Electronic_Energy_ev	-64267.45672
PM7_Dipole_Debye	7.50338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	543.22
PM7_COSMO_Volue_cubic_ang	671.34
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	3.0830250241612593
OPENEYE_Name	[(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-[2-[3-(trifluoromethyl)phenyl]ethyl]-7-isoquinolyl] acetate
SMILES	c1cc(cc(c1)C(F)(F)F)CCN2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C
Canonical_SMILES	CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1CCc1cccc(c1)C(F)(F)F)(C)OC(=O)C)C)C
InChI	1/C30H31ClF3NO4/c1-6-18(2)14-19(3)10-11-23-16-24-25(27(37)29(5,39-20(4)36)28(38)26(24)31)17-35(23)13-12-21-8-7-9-22(15-21)30(32,33)34/h7-11,14-18H,6,12-13H2,1-5H3
InChI_3D	1S/C30H31ClF3NO4/c1-6-18(2)14-19(3)10-11-23-16-24-25(27(37)29(5,39-20(4)36)28(38)26(24)31)17-35(23)13-12-21-8-7-9-22(15-21)30(32,33)34/h7-11,14-18H,6,12-13H2,1-5H3/b11-10+,19-14+/t18-,29+/m0/s1
AuxInfo	1/0/N:24,25,21,22,23,27,1,2,3,16,15,26,28,17,4,7,8,29,18,19,5,6,12,9,10,11,13,14,20,30,39,36,37,38,31,34,32,33,35/E:(32,33,34)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;s5;s24;s26;s17s25s27;s6;s8s12s28;d13;d14;d19;s19s20;s30;s30;s30;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:7.8258,2.4757,0;6.9549,1.9841,0;7.8326,3.4809,0;6.0977,3.4927,0;6.0908,2.4875,0;6.9686,3.9945,0;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;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;5.2222,1.9921,0;7.7965,-2.5316,0;4.3535,1.4968,0;6.9333,-2.0267,0;6.9754,4.9945,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;7.9753,4.9877,0;5.9754,5.0013,0;6.9822,5.9945,0;.8718,-1.4993,0;8.2567,2.2222,0;6.9516,1.4842,0;8.268,3.7267,0;5.6656,3.7444,0;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;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;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;4.9745,2.4265,0;5.4698,1.5578,0;8.049,-2.1,0;7.5441,-2.9632,0;4.6012,1.0624,0;4.1058,1.9311,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5185238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185238.sdf