CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185106_s0 (2526866)

Formula C₂₃H₁₅F₆NO₃

MW 467.38

InChIKey HIOIWDUNRXILQW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 51

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 6.43

logP 6.0425

PSA 58.56

MR 109.266

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.3477

PM7_Total_Energy_ev -6894.39604

PM7_Electronic_Energy_ev -51390.01624

PM7_Dipole_Debye 3.99158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 409.42

PM7_COSMO_Volue_cubic_ang 481.79

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.258823945801434

OPENEYE_Name (3~{S})-3-(4-hydroxy-3-methyl-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)c4ccc(c(c4)C)O

Canonical_SMILES Cc1cc(ccc1O)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F

InChI 1/C23H15F6NO3/c1-12-11-14(7-10-18(12)31)21(13-5-8-15(9-6-13)33-23(27,28)29)16-3-2-4-17(22(24,25)26)19(16)30-20(21)32/h2-11,31H,1H3,(H,30,32)/f/h30H

InChI_3D 1S/C23H15F6NO3/c1-12-11-14(7-10-18(12)31)21(13-5-8-15(9-6-13)33-23(27,28)29)16-3-2-4-17(22(24,25)26)19(16)30-20(21)32/h2-11,31H,1H3,(H,30,32)/t21-/m0/s1

AuxInfo 1/1/N:21,1,2,6,3,4,5,7,8,9,10,15,11,12,17,13,14,18,16,19,20,22,23,28,29,30,31,32,33,24,26,25,27/E:(5,6)(8,9)(24,25,26)(27,28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;s3d4;s5d10;s2;d6;s10;d13s14;s7d8;s9d15;;s11s12s13s19;s15;s14;;s16s19;d19;s18;s17s23;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s24;s26;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;.9871,-2.0127,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;.5781,-2.931,0;2.572,-2.7185,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;.868,1.5138,0;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;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;.6938,-1.6078,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;.0807,-2.9818,0;3.0692,-2.6656,0;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 CHEMBL5185106_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.sdf

Formula	C₂₃H₁₅F₆NO₃
MW	467.38
InChIKey	HIOIWDUNRXILQW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	51
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	6.43
logP	6.0425
PSA	58.56
MR	109.266
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.3477
PM7_Total_Energy_ev	-6894.39604
PM7_Electronic_Energy_ev	-51390.01624
PM7_Dipole_Debye	3.99158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	409.42
PM7_COSMO_Volue_cubic_ang	481.79
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.258823945801434
OPENEYE_Name	(3~{S})-3-(4-hydroxy-3-methyl-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)c4ccc(c(c4)C)O
Canonical_SMILES	Cc1cc(ccc1O)[C@]1(c2ccc(cc2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F
InChI	1/C23H15F6NO3/c1-12-11-14(7-10-18(12)31)21(13-5-8-15(9-6-13)33-23(27,28)29)16-3-2-4-17(22(24,25)26)19(16)30-20(21)32/h2-11,31H,1H3,(H,30,32)/f/h30H
InChI_3D	1S/C23H15F6NO3/c1-12-11-14(7-10-18(12)31)21(13-5-8-15(9-6-13)33-23(27,28)29)16-3-2-4-17(22(24,25)26)19(16)30-20(21)32/h2-11,31H,1H3,(H,30,32)/t21-/m0/s1
AuxInfo	1/1/N:21,1,2,6,3,4,5,7,8,9,10,15,11,12,17,13,14,18,16,19,20,22,23,28,29,30,31,32,33,24,26,25,27/E:(5,6)(8,9)(24,25,26)(27,28,29)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;s3d4;s5d10;s2;d6;s10;d13s14;s7d8;s9d15;;s11s12s13s19;s15;s14;;s16s19;d19;s18;s17s23;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s24;s26;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;.9871,-2.0127,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;.5781,-2.931,0;2.572,-2.7185,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;.868,1.5138,0;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;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;.6938,-1.6078,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;.0807,-2.9818,0;3.0692,-2.6656,0;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	CHEMBL5185106_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185106_s0.sdf