CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192581_s0 (2534980)

Formula C₂₄H₁₇F₆NO₃

MW 481.4

InChIKey AGBRBDUEVAWAHA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 6.73

logP 6.3509

PSA 58.56

MR 114.232

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.31311

PM7_Total_Energy_ev -7044.50352

PM7_Electronic_Energy_ev -54145.40693

PM7_Dipole_Debye 4.47273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 426.12

PM7_COSMO_Volue_cubic_ang 503.19

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.2076720731256927

OPENEYE_Name (3~{S})-3-(4-hydroxy-3,5-dimethyl-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)O)C

Canonical_SMILES Cc1cc(cc(c1O)C)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F

InChI 1/C24H17F6NO3/c1-12-10-15(11-13(2)20(12)32)22(14-6-8-16(9-7-14)34-24(28,29)30)17-4-3-5-18(23(25,26)27)19(17)31-21(22)33/h3-11,32H,1-2H3,(H,31,33)/f/h31H

InChI_3D 1S/C24H17F6NO3/c1-12-10-15(11-13(2)20(12)32)22(14-6-8-16(9-7-14)34-24(28,29)30)17-4-3-5-18(23(25,26)27)19(17)31-21(22)33/h3-11,32H,1-2H3,(H,31,33)/t22-/m0/s1

AuxInfo 1/1/N:21,22,1,2,5,3,4,6,7,8,9,14,15,10,12,17,11,13,16,18,19,20,23,24,29,30,31,32,33,34,25,27,26,28/E:(1,2)(6,7)(8,9)(10,11)(12,13)(25,26,27)(28,29,30)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d5;s8;d9;d11s13;s6d7;d14s15;;s10s11s12s19;s14;s15;s13;;s16s19;d19;s18;s17s24;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s25;s27;/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;.9871,-2.0127,0;2.572,-2.7185,0;4.2093,-1.1876,0;1.736,-.0012,0;1.9819,-1.9112,0;.868,1.5138,0;.5781,-2.931,0;2.1631,-3.6368,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;-.4167,-3.0325,0;2.7532,-4.4441,0;.868,2.5138,0;8.3319,-2.5679,0;2.6938,1.3169,0;4.2858,.5024,0;.7573,-4.6612,0;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;.6938,-1.6078,0;3.0692,-2.6656,0;-.4675,-2.5351,0;-.3659,-3.53,0;-.9141,-3.0833,0;3.1569,-4.1491,0;2.3496,-4.7392,0;3.0483,-4.8478,0;2.8483,1.7924,0;.26,-4.7135,0;

Duplicates CHEMBL5192581_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.sdf

Formula	C₂₄H₁₇F₆NO₃
MW	481.4
InChIKey	AGBRBDUEVAWAHA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	6.73
logP	6.3509
PSA	58.56
MR	114.232
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.31311
PM7_Total_Energy_ev	-7044.50352
PM7_Electronic_Energy_ev	-54145.40693
PM7_Dipole_Debye	4.47273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	426.12
PM7_COSMO_Volue_cubic_ang	503.19
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.2076720731256927
OPENEYE_Name	(3~{S})-3-(4-hydroxy-3,5-dimethyl-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)O)C
Canonical_SMILES	Cc1cc(cc(c1O)C)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F
InChI	1/C24H17F6NO3/c1-12-10-15(11-13(2)20(12)32)22(14-6-8-16(9-7-14)34-24(28,29)30)17-4-3-5-18(23(25,26)27)19(17)31-21(22)33/h3-11,32H,1-2H3,(H,31,33)/f/h31H
InChI_3D	1S/C24H17F6NO3/c1-12-10-15(11-13(2)20(12)32)22(14-6-8-16(9-7-14)34-24(28,29)30)17-4-3-5-18(23(25,26)27)19(17)31-21(22)33/h3-11,32H,1-2H3,(H,31,33)/t22-/m0/s1
AuxInfo	1/1/N:21,22,1,2,5,3,4,6,7,8,9,14,15,10,12,17,11,13,16,18,19,20,23,24,29,30,31,32,33,34,25,27,26,28/E:(1,2)(6,7)(8,9)(10,11)(12,13)(25,26,27)(28,29,30)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s3d4;s2;d8s9;d5;s8;d9;d11s13;s6d7;d14s15;;s10s11s12s19;s14;s15;s13;;s16s19;d19;s18;s17s24;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s25;s27;/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;.9871,-2.0127,0;2.572,-2.7185,0;4.2093,-1.1876,0;1.736,-.0012,0;1.9819,-1.9112,0;.868,1.5138,0;.5781,-2.931,0;2.1631,-3.6368,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;2.6938,-.3125,0;-.4167,-3.0325,0;2.7532,-4.4441,0;.868,2.5138,0;8.3319,-2.5679,0;2.6938,1.3169,0;4.2858,.5024,0;.7573,-4.6612,0;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;.6938,-1.6078,0;3.0692,-2.6656,0;-.4675,-2.5351,0;-.3659,-3.53,0;-.9141,-3.0833,0;3.1569,-4.1491,0;2.3496,-4.7392,0;3.0483,-4.8478,0;2.8483,1.7924,0;.26,-4.7135,0;
Duplicates	CHEMBL5192581_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192581_s0.sdf