CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188415 (2530392)

Formula C₂₈H₂₇ClF₃NO₅

MW 549.98

InChIKey ARWUFAUNGPINRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.75

logP 6.0968

PSA 74.6

MR 138.9

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.08448

PM7_Total_Energy_ev -7129.90044

PM7_Electronic_Energy_ev -62021.07775

PM7_Dipole_Debye 7.28964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 522.29

PM7_COSMO_Volue_cubic_ang 621.77

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.1980000347366957

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-[4-(trifluoromethoxy)phenyl]-7-isoquinolyl] acetate

SMILES c1cc(ccc1N2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)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)OC(=O)C)C)C

InChI 1/C28H27ClF3NO5/c1-6-16(2)13-17(3)7-8-20-14-22-23(25(35)27(5,37-18(4)34)26(36)24(22)29)15-33(20)19-9-11-21(12-10-19)38-28(30,31)32/h7-16H,6H2,1-5H3

InChI_3D 1S/C28H27ClF3NO5/c1-6-16(2)13-17(3)7-8-20-14-22-23(25(35)27(5,37-18(4)34)26(36)24(22)29)15-33(20)19-9-11-21(12-10-19)38-28(30,31)32/h7-16H,6H2,1-5H3/b8-7+,17-13+/t16-,27+/m0/s1

AuxInfo 1/0/N:24,25,21,22,23,26,16,15,1,2,3,4,17,7,8,27,18,19,5,12,6,9,10,11,13,14,20,28,38,35,36,37,29,32,30,31,34,33/E:(9,10)(11,12)(30,31,32)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;s24;s17s25s26;;s5s8s12;d13;d14;d19;s6s28;s19s20;s28;s28;s28;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;/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;-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;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;-2.0269,2.4068,0;8.2716,3.7311,0;-1.7228,.7016,0;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;-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;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;

Duplicates CHEMBL5188415

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.sdf

Formula	C₂₈H₂₇ClF₃NO₅
MW	549.98
InChIKey	ARWUFAUNGPINRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.75
logP	6.0968
PSA	74.6
MR	138.9
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.08448
PM7_Total_Energy_ev	-7129.90044
PM7_Electronic_Energy_ev	-62021.07775
PM7_Dipole_Debye	7.28964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	522.29
PM7_COSMO_Volue_cubic_ang	621.77
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.1980000347366957
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-[4-(trifluoromethoxy)phenyl]-7-isoquinolyl] acetate
SMILES	c1cc(ccc1N2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)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)OC(=O)C)C)C
InChI	1/C28H27ClF3NO5/c1-6-16(2)13-17(3)7-8-20-14-22-23(25(35)27(5,37-18(4)34)26(36)24(22)29)15-33(20)19-9-11-21(12-10-19)38-28(30,31)32/h7-16H,6H2,1-5H3
InChI_3D	1S/C28H27ClF3NO5/c1-6-16(2)13-17(3)7-8-20-14-22-23(25(35)27(5,37-18(4)34)26(36)24(22)29)15-33(20)19-9-11-21(12-10-19)38-28(30,31)32/h7-16H,6H2,1-5H3/b8-7+,17-13+/t16-,27+/m0/s1
AuxInfo	1/0/N:24,25,21,22,23,26,16,15,1,2,3,4,17,7,8,27,18,19,5,12,6,9,10,11,13,14,20,28,38,35,36,37,29,32,30,31,34,33/E:(9,10)(11,12)(30,31,32)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;s24;s17s25s26;;s5s8s12;d13;d14;d19;s6s28;s19s20;s28;s28;s28;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;/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;-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;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;-2.0269,2.4068,0;8.2716,3.7311,0;-1.7228,.7016,0;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;-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;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5188415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188415.sdf