CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187163_s0 (2529061)

Formula C₂₈H₂₅F₆NO₃

MW 537.51

InChIKey MPEIRGAGHWWEHJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.29

logP 7.9809

PSA 58.56

MR 133.46

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.3622

PM7_Total_Energy_ev -7644.21454

PM7_Electronic_Energy_ev -65935.30959

PM7_Dipole_Debye 2.36172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.182

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 476.81

PM7_COSMO_Volue_cubic_ang 592.7

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 9.182

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.193050416819909

OPENEYE_Name (3~{S})-3-(4-hydroxy-3,5-diisopropyl-phenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)indolin-2-one

SMILES c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)OC(F)(F)F)c4cc(c(c(c4)C(C)C)O)C(C)C

Canonical_SMILES CC(c1cc(cc(c1O)C(C)C)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F)C

InChI 1/C28H25F6NO3/c1-14(2)19-12-17(13-20(15(3)4)24(19)36)26(16-8-10-18(11-9-16)38-28(32,33)34)21-6-5-7-22(27(29,30)31)23(21)35-25(26)37/h5-15,36H,1-4H3,(H,35,37)/f/h35H

InChI_3D 1S/C28H25F6NO3/c1-14(2)19-12-17(13-20(15(3)4)24(19)36)26(16-8-10-18(11-9-16)38-28(32,33)34)21-6-5-7-22(27(29,30)31)23(21)35-25(26)37/h5-15,36H,1-4H3,(H,35,37)/t26-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,5,3,4,6,7,8,9,25,26,10,12,17,14,15,11,13,16,18,19,20,27,28,33,34,35,36,37,38,29,31,30,32/E:(1,2,3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(29,30,31)(32,33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d5;s8;d9;d11s13;s6d7;d14s15;;s10s11s12s19;;;;;s14s21s22;s15s23s24;s13;;s16s19;d19;s18;s17s28;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s29;s31;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.572,-2.7185,0;.9871,-2.0127,0;4.2093,-1.1876,0;1.736,-.0012,0;1.9819,-1.9112,0;.868,1.5138,0;2.1631,-3.6368,0;.5781,-2.931,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;1.9459,-5.0342,0;3.3433,-5.2514,0;-1.0613,-4.1035,0;-1.2643,-2.1139,0;2.7532,-4.4441,0;-1.1628,-3.1087,0;.868,2.5138,0;8.3319,-2.5679,0;2.6938,1.3169,0;4.2858,.5024,0;.4522,-5.3464,0;7.4658,-3.0679,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;7.8319,-1.7019,0;8.8319,-3.4339,0;9.1979,-2.0679,0;-.4327,-.2506,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;3.0692,-2.6656,0;.6938,-1.6078,0;2.241,-5.4379,0;1.6508,-4.6306,0;1.5423,-5.3293,0;3.747,-4.9564,0;2.9397,-5.5465,0;3.6384,-5.6551,0;-.5639,-4.0528,0;-1.5587,-4.1543,0;-1.0105,-4.6009,0;-1.7618,-2.1646,0;-1.3151,-1.6165,0;-.7669,-2.0631,0;3.1569,-4.1491,0;-1.6602,-3.1595,0;2.8483,1.7924,0;.7461,-5.7509,0;

Duplicates CHEMBL5187163_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.sdf

Formula	C₂₈H₂₅F₆NO₃
MW	537.51
InChIKey	MPEIRGAGHWWEHJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.29
logP	7.9809
PSA	58.56
MR	133.46
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.3622
PM7_Total_Energy_ev	-7644.21454
PM7_Electronic_Energy_ev	-65935.30959
PM7_Dipole_Debye	2.36172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.182
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	476.81
PM7_COSMO_Volue_cubic_ang	592.7
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	9.182
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.193050416819909
OPENEYE_Name	(3~{S})-3-(4-hydroxy-3,5-diisopropyl-phenyl)-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)indolin-2-one
SMILES	c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)OC(F)(F)F)c4cc(c(c(c4)C(C)C)O)C(C)C
Canonical_SMILES	CC(c1cc(cc(c1O)C(C)C)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F)C
InChI	1/C28H25F6NO3/c1-14(2)19-12-17(13-20(15(3)4)24(19)36)26(16-8-10-18(11-9-16)38-28(32,33)34)21-6-5-7-22(27(29,30)31)23(21)35-25(26)37/h5-15,36H,1-4H3,(H,35,37)/f/h35H
InChI_3D	1S/C28H25F6NO3/c1-14(2)19-12-17(13-20(15(3)4)24(19)36)26(16-8-10-18(11-9-16)38-28(32,33)34)21-6-5-7-22(27(29,30)31)23(21)35-25(26)37/h5-15,36H,1-4H3,(H,35,37)/t26-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,5,3,4,6,7,8,9,25,26,10,12,17,14,15,11,13,16,18,19,20,27,28,33,34,35,36,37,38,29,31,30,32/E:(1,2,3,4)(8,9)(10,11)(12,13)(14,15)(19,20)(29,30,31)(32,33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d5;s8;d9;d11s13;s6d7;d14s15;;s10s11s12s19;;;;;s14s21s22;s15s23s24;s13;;s16s19;d19;s18;s17s28;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s29;s31;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.572,-2.7185,0;.9871,-2.0127,0;4.2093,-1.1876,0;1.736,-.0012,0;1.9819,-1.9112,0;.868,1.5138,0;2.1631,-3.6368,0;.5781,-2.931,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;1.9459,-5.0342,0;3.3433,-5.2514,0;-1.0613,-4.1035,0;-1.2643,-2.1139,0;2.7532,-4.4441,0;-1.1628,-3.1087,0;.868,2.5138,0;8.3319,-2.5679,0;2.6938,1.3169,0;4.2858,.5024,0;.4522,-5.3464,0;7.4658,-3.0679,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;7.8319,-1.7019,0;8.8319,-3.4339,0;9.1979,-2.0679,0;-.4327,-.2506,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;3.0692,-2.6656,0;.6938,-1.6078,0;2.241,-5.4379,0;1.6508,-4.6306,0;1.5423,-5.3293,0;3.747,-4.9564,0;2.9397,-5.5465,0;3.6384,-5.6551,0;-.5639,-4.0528,0;-1.5587,-4.1543,0;-1.0105,-4.6009,0;-1.7618,-2.1646,0;-1.3151,-1.6165,0;-.7669,-2.0631,0;3.1569,-4.1491,0;-1.6602,-3.1595,0;2.8483,1.7924,0;.7461,-5.7509,0;
Duplicates	CHEMBL5187163_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187163_s0.sdf