CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196332 (2539102)

Formula C₂₈H₂₈ClF₃N₂O₄

MW 548.99

InChIKey AMVREGLEJOXZJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 5.6711

PSA 78.26

MR 139.426

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.5527

PM7_Total_Energy_ev -7034.36968

PM7_Electronic_Energy_ev -63676.25209

PM7_Dipole_Debye 6.36114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 496.69

PM7_COSMO_Volue_cubic_ang 642.99

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 3.599758751627369

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-[[5-(trifluoromethyl)-2-pyridyl]methyl]-7-isoquinolyl] acetate

SMILES c1cc(ncc1C(F)(F)F)CN2C=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)c2cn1Cc1ccc(cn1)C(F)(F)F)(C)OC(=O)C)C)C

InChI 1/C28H28ClF3N2O4/c1-6-16(2)11-17(3)7-10-21-12-22-23(25(36)27(5,38-18(4)35)26(37)24(22)29)15-34(21)14-20-9-8-19(13-33-20)28(30,31)32/h7-13,15-16H,6,14H2,1-5H3

InChI_3D 1S/C28H28ClF3N2O4/c1-6-16(2)11-17(3)7-10-21-12-22-23(25(36)27(5,38-18(4)35)26(37)24(22)29)15-34(21)14-20-9-8-19(13-33-20)28(30,31)32/h7-13,15-16H,6,14H2,1-5H3/b10-7+,17-11+/t16-,27+/m0/s1

AuxInfo 1/0/N:23,24,20,21,22,26,15,1,2,14,16,6,3,25,7,27,17,18,4,5,11,8,9,10,12,13,19,28,38,35,36,37,29,30,33,31,32,34/E:(30,31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;d7s8;d8;d6;s9;s10;s11;w14;;s15w16;;s12s13;s17;s18;s19;;;s5;s23;s16s24s26;s4;s3d5;s7s11s25;d12;d13;d18;s18s19;s28;s28;s28;s10;s1;s2;s3;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:6.0932,3.4928,0;5.2246,2.9973,0;6.9572,1.988,0;6.9596,2.9932,0;5.2222,1.9921,0;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;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;7.826,3.4924,0;6.0884,1.4824,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;8.3252,2.6259,0;7.3269,4.3589,0;8.6925,3.9916,0;.8718,-1.4993,0;6.0944,3.9928,0;4.7925,3.249,0;7.3903,1.7383,0;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;4.6012,1.0624,0;4.1058,1.9311,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;

Duplicates CHEMBL5196332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.sdf

Formula	C₂₈H₂₈ClF₃N₂O₄
MW	548.99
InChIKey	AMVREGLEJOXZJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	5.6711
PSA	78.26
MR	139.426
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.5527
PM7_Total_Energy_ev	-7034.36968
PM7_Electronic_Energy_ev	-63676.25209
PM7_Dipole_Debye	6.36114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	496.69
PM7_COSMO_Volue_cubic_ang	642.99
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	3.599758751627369
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-[[5-(trifluoromethyl)-2-pyridyl]methyl]-7-isoquinolyl] acetate
SMILES	c1cc(ncc1C(F)(F)F)CN2C=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)c2cn1Cc1ccc(cn1)C(F)(F)F)(C)OC(=O)C)C)C
InChI	1/C28H28ClF3N2O4/c1-6-16(2)11-17(3)7-10-21-12-22-23(25(36)27(5,38-18(4)35)26(37)24(22)29)15-34(21)14-20-9-8-19(13-33-20)28(30,31)32/h7-13,15-16H,6,14H2,1-5H3
InChI_3D	1S/C28H28ClF3N2O4/c1-6-16(2)11-17(3)7-10-21-12-22-23(25(36)27(5,38-18(4)35)26(37)24(22)29)15-34(21)14-20-9-8-19(13-33-20)28(30,31)32/h7-13,15-16H,6,14H2,1-5H3/b10-7+,17-11+/t16-,27+/m0/s1
AuxInfo	1/0/N:23,24,20,21,22,26,15,1,2,14,16,6,3,25,7,27,17,18,4,5,11,8,9,10,12,13,19,28,38,35,36,37,29,30,33,31,32,34/E:(30,31,32)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;d7s8;d8;d6;s9;s10;s11;w14;;s15w16;;s12s13;s17;s18;s19;;;s5;s23;s16s24s26;s4;s3d5;s7s11s25;d12;d13;d18;s18s19;s28;s28;s28;s10;s1;s2;s3;s6;s7;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;/rC:6.0932,3.4928,0;5.2246,2.9973,0;6.9572,1.988,0;6.9596,2.9932,0;5.2222,1.9921,0;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;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;7.826,3.4924,0;6.0884,1.4824,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;8.3252,2.6259,0;7.3269,4.3589,0;8.6925,3.9916,0;.8718,-1.4993,0;6.0944,3.9928,0;4.7925,3.249,0;7.3903,1.7383,0;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;4.6012,1.0624,0;4.1058,1.9311,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5196332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196332.sdf