CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190116 (2532293)

Formula C₂₆H₂₆ClF₃N₂O₃

MW 506.96

InChIKey HANDGWWVYAWAHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.1003

PSA 72.19

MR 129.688

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.70205

PM7_Total_Energy_ev -6465.86152

PM7_Electronic_Energy_ev -55963.90741

PM7_Dipole_Debye 11.22483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 462.19

PM7_COSMO_Volue_cubic_ang 593.6

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 3.814126084441874

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

SMILES c1cc(ncc1CN2C=C3C(=C(C(=O)C(C3=O)(C)O)Cl)C=C2C=CC(=CC(C)CC)C)C(F)(F)F

Canonical_SMILES CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1Cc1ccc(nc1)C(F)(F)F)(C)O)C)C

InChI 1/C26H26ClF3N2O3/c1-5-15(2)10-16(3)6-8-18-11-19-20(23(33)25(4,35)24(34)22(19)27)14-32(18)13-17-7-9-21(31-12-17)26(28,29)30/h6-12,14-15,35H,5,13H2,1-4H3

InChI_3D 1S/C26H26ClF3N2O3/c1-5-15(2)10-16(3)6-8-18-11-19-20(23(33)25(4,35)24(34)22(19)27)14-32(18)13-17-7-9-21(31-12-17)26(28,29)30/h6-12,14-15,35H,5,13H2,1-4H3/b8-6+,16-10+/t15-,25+/m0/s1

AuxInfo 1/0/N:21,22,19,20,24,15,1,14,2,16,6,3,23,7,25,17,4,11,8,9,5,10,12,13,18,26,35,32,33,34,27,28,29,30,31/E:(28,29,30)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;d7s8;d8;d6;s9;s10;s11;w14;;s15w16;s12s13;s17;s18;;;s4;s21;s16s22s24;s5;s3d5;s7s11s23;d12;d13;s18;s26;s26;s26;s10;s1;s2;s3;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:5.2289,2.9922,0;6.0955,3.4913,0;6.0907,1.4862,0;5.2222,1.9921,0;6.9641,2.9853,0;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;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;7.8306,3.4845,0;6.9661,1.9802,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.605,2.651,0;7.3314,4.351,0;8.3297,2.618,0;8.697,3.9837,0;.8718,-1.4993,0;4.7969,3.2438,0;6.0967,3.9913,0;6.0873,.9862,0;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;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;-.2851,3.0353,0;

Duplicates CHEMBL5190116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.sdf

Formula	C₂₆H₂₆ClF₃N₂O₃
MW	506.96
InChIKey	HANDGWWVYAWAHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.1003
PSA	72.19
MR	129.688
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.70205
PM7_Total_Energy_ev	-6465.86152
PM7_Electronic_Energy_ev	-55963.90741
PM7_Dipole_Debye	11.22483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	462.19
PM7_COSMO_Volue_cubic_ang	593.6
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	3.814126084441874
OPENEYE_Name	(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-2-[[6-(trifluoromethyl)-3-pyridyl]methyl]isoquinoline-6,8-dione
SMILES	c1cc(ncc1CN2C=C3C(=C(C(=O)C(C3=O)(C)O)Cl)C=C2C=CC(=CC(C)CC)C)C(F)(F)F
Canonical_SMILES	CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1Cc1ccc(nc1)C(F)(F)F)(C)O)C)C
InChI	1/C26H26ClF3N2O3/c1-5-15(2)10-16(3)6-8-18-11-19-20(23(33)25(4,35)24(34)22(19)27)14-32(18)13-17-7-9-21(31-12-17)26(28,29)30/h6-12,14-15,35H,5,13H2,1-4H3
InChI_3D	1S/C26H26ClF3N2O3/c1-5-15(2)10-16(3)6-8-18-11-19-20(23(33)25(4,35)24(34)22(19)27)14-32(18)13-17-7-9-21(31-12-17)26(28,29)30/h6-12,14-15,35H,5,13H2,1-4H3/b8-6+,16-10+/t15-,25+/m0/s1
AuxInfo	1/0/N:21,22,19,20,24,15,1,14,2,16,6,3,23,7,25,17,4,11,8,9,5,10,12,13,18,26,35,32,33,34,27,28,29,30,31/E:(28,29,30)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;s6;d7s8;d8;d6;s9;s10;s11;w14;;s15w16;s12s13;s17;s18;;;s4;s21;s16s22s24;s5;s3d5;s7s11s23;d12;d13;s18;s26;s26;s26;s10;s1;s2;s3;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s31;/rC:5.2289,2.9922,0;6.0955,3.4913,0;6.0907,1.4862,0;5.2222,1.9921,0;6.9641,2.9853,0;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;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;7.8306,3.4845,0;6.9661,1.9802,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-.605,2.651,0;7.3314,4.351,0;8.3297,2.618,0;8.697,3.9837,0;.8718,-1.4993,0;4.7969,3.2438,0;6.0967,3.9913,0;6.0873,.9862,0;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;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;-.2851,3.0353,0;
Duplicates	CHEMBL5190116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190116.sdf