CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193029 (2535482)

Formula C₂₁H₁₈F₅NO₂

MW 411.38

InChIKey QANUARHUGRNNRY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.6127

PSA 49.33

MR 99.9977

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.69225

PM7_Total_Energy_ev -5928.8837

PM7_Electronic_Energy_ev -44416.68041

PM7_Dipole_Debye 4.55491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 363.5

PM7_COSMO_Volue_cubic_ang 442.13

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.315586932020406

OPENEYE_Name (3~{S})-3-(4,4-difluorocyclohexyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)indolin-2-one

SMILES c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)C4CCC(CC4)(F)F

Canonical_SMILES Oc1ccc(cc1)[C@]1(C2CCC(CC2)(F)F)C(=O)Nc2c1cccc2C(F)(F)F

InChI 1/C21H18F5NO2/c22-19(23)10-8-13(9-11-19)20(12-4-6-14(28)7-5-12)15-2-1-3-16(21(24,25)26)17(15)27-18(20)29/h1-7,13,28H,8-11H2,(H,27,29)/f/h27H

InChI_3D 1S/C21H18F5NO2/c22-19(23)10-8-13(9-11-19)20(12-4-6-14(28)7-5-12)15-2-1-3-16(21(24,25)26)17(15)27-18(20)29/h1-7,13,28H,8-11H2,(H,27,29)/t20-/m1/s1

AuxInfo 1/1/N:1,2,5,3,4,6,7,14,15,16,17,8,18,12,9,10,11,13,20,19,21,25,26,27,28,29,22,24,23/E:(4,5)(6,7)(8,9)(10,11)(22,23)(24,25,26)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;;s14;s15;s14s15;s8s9s13s18;s16s17;s10;s11s13;d13;s12;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s24;/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;4.2093,-1.1876,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;5.9503,-2.1928,0;3.2858,.5023,0;1.916,-2.909,0;1.154,-1.3503,0;1.0129,-3.3505,0;.2509,-1.7918,0;1.9819,-1.9112,0;2.6938,-.3125,0;.1758,-2.7941,0;.868,2.5138,0;2.6938,1.3169,0;4.2858,.5024,0;6.8163,-2.6928,0;-.2283,-3.7088,0;-.7943,-2.5511,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.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;2.4131,-2.8553,0;2.0547,-3.3894,0;.8601,-.9458,0;1.5017,-.991,0;1.3079,-3.7541,0;.6673,-3.7118,0;-.2465,-1.8425,0;.1136,-1.311,0;2.4673,-2.0312,0;2.8483,1.7924,0;7.2494,-2.4429,0;

Duplicates CHEMBL5193029;CHEMBL5198644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.sdf

Formula	C₂₁H₁₈F₅NO₂
MW	411.38
InChIKey	QANUARHUGRNNRY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.6127
PSA	49.33
MR	99.9977
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.69225
PM7_Total_Energy_ev	-5928.8837
PM7_Electronic_Energy_ev	-44416.68041
PM7_Dipole_Debye	4.55491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	363.5
PM7_COSMO_Volue_cubic_ang	442.13
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.315586932020406
OPENEYE_Name	(3~{S})-3-(4,4-difluorocyclohexyl)-3-(4-hydroxyphenyl)-7-(trifluoromethyl)indolin-2-one
SMILES	c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)C4CCC(CC4)(F)F
Canonical_SMILES	Oc1ccc(cc1)[C@]1(C2CCC(CC2)(F)F)C(=O)Nc2c1cccc2C(F)(F)F
InChI	1/C21H18F5NO2/c22-19(23)10-8-13(9-11-19)20(12-4-6-14(28)7-5-12)15-2-1-3-16(21(24,25)26)17(15)27-18(20)29/h1-7,13,28H,8-11H2,(H,27,29)/f/h27H
InChI_3D	1S/C21H18F5NO2/c22-19(23)10-8-13(9-11-19)20(12-4-6-14(28)7-5-12)15-2-1-3-16(21(24,25)26)17(15)27-18(20)29/h1-7,13,28H,8-11H2,(H,27,29)/t20-/m1/s1
AuxInfo	1/1/N:1,2,5,3,4,6,7,14,15,16,17,8,18,12,9,10,11,13,20,19,21,25,26,27,28,29,22,24,23/E:(4,5)(6,7)(8,9)(10,11)(22,23)(24,25,26)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;;s14;s15;s14s15;s8s9s13s18;s16s17;s10;s11s13;d13;s12;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s24;/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;4.2093,-1.1876,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;5.9503,-2.1928,0;3.2858,.5023,0;1.916,-2.909,0;1.154,-1.3503,0;1.0129,-3.3505,0;.2509,-1.7918,0;1.9819,-1.9112,0;2.6938,-.3125,0;.1758,-2.7941,0;.868,2.5138,0;2.6938,1.3169,0;4.2858,.5024,0;6.8163,-2.6928,0;-.2283,-3.7088,0;-.7943,-2.5511,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.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;2.4131,-2.8553,0;2.0547,-3.3894,0;.8601,-.9458,0;1.5017,-.991,0;1.3079,-3.7541,0;.6673,-3.7118,0;-.2465,-1.8425,0;.1136,-1.311,0;2.4673,-2.0312,0;2.8483,1.7924,0;7.2494,-2.4429,0;
Duplicates	CHEMBL5193029;CHEMBL5198644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193029.sdf