CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108905 (9531)

Formula C₂₂H₂₂F₃NO₄

MW 421.42

InChIKey FWIFZCRXGVVJKY-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 5.9563

PSA 72.56

MR 105.729

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.21368

PM7_Total_Energy_ev -5762.33536

PM7_Electronic_Energy_ev -46309.14161

PM7_Dipole_Debye 4.74923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 393.68

PM7_COSMO_Volue_cubic_ang 488.47

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -5.5235

PM7_Electronigativity_ev 5.5235

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 3.701207357758098

OPENEYE_Name (2~{S})-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)Oc2c(cc3c(c2CCC)onc3C(F)(F)F)CCC

Canonical_SMILES CCCc1cc2c(c(c1O[C@@H](c1ccccc1)C(=O)O)CCC)onc2C(F)(F)F

InChI 1/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1

AuxInfo 1/1/N:15,16,19,20,1,2,3,17,18,4,5,6,8,9,10,7,12,21,11,13,14,22,28,29,30,23,24,26,27,25/E:(6,7)(10,11)(23,24,25)(27,28)/F:15,16,19,20,1,2,3,17,18,4,5,6,8,9,10,7,12,21,11,13,14,22,28,29,30,23,26,24,27,25/E:(6,7)(10,11)(23,24,25)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;;;;s9;s10;s15s17;s16s18;s8s14;s13;d13;d14;s11s23;s14;s12s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:-1.5319,6.6368,0;-2.398,6.1367,0;-.663,6.1418,0;-2.3951,5.1315,0;-.6601,5.1366,0;.868,-.4979,0;1.736,-.0013,0;-1.5261,4.6264,0;;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-2.521,2.8735,0;-2.596,-1.5036,0;2.868,3.2637,0;-.8653,-.5012,0;.868,3.2637,0;-1.7306,-1.0024,0;1.868,3.2637,0;-1.521,2.8764,0;3.0028,-1.2637,0;3.2858,.5022,0;-3.0235,3.738,0;2.6938,1.3168,0;-3.0185,2.006,0;-1.5181,1.8764,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-1.5334,7.1368,0;-2.8314,6.3861,0;-.2311,6.3937,0;-2.8281,4.8816,0;-.2256,4.8891,0;.8677,-.9979,0;-2.8466,-1.071,0;-2.3454,-1.9363,0;-3.0286,-1.7542,0;2.868,3.7637,0;2.868,2.7637,0;3.368,3.2637,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,3.7637,0;.368,3.2637,0;-1.9813,-.5698,0;-1.48,-1.4351,0;1.868,2.7637,0;1.868,3.7637,0;-1.021,2.8778,0;-3.5185,2.0045,0;

Duplicates CHEMBL108905;CHEMBL110283;CHEMBL323773_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.sdf

Formula	C₂₂H₂₂F₃NO₄
MW	421.42
InChIKey	FWIFZCRXGVVJKY-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	5.9563
PSA	72.56
MR	105.729
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.21368
PM7_Total_Energy_ev	-5762.33536
PM7_Electronic_Energy_ev	-46309.14161
PM7_Dipole_Debye	4.74923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	393.68
PM7_COSMO_Volue_cubic_ang	488.47
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-5.5235
PM7_Electronigativity_ev	5.5235
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	3.701207357758098
OPENEYE_Name	(2~{S})-2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenyl-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)Oc2c(cc3c(c2CCC)onc3C(F)(F)F)CCC
Canonical_SMILES	CCCc1cc2c(c(c1O[C@@H](c1ccccc1)C(=O)O)CCC)onc2C(F)(F)F
InChI	1/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1
AuxInfo	1/1/N:15,16,19,20,1,2,3,17,18,4,5,6,8,9,10,7,12,21,11,13,14,22,28,29,30,23,24,26,27,25/E:(6,7)(10,11)(23,24,25)(27,28)/F:15,16,19,20,1,2,3,17,18,4,5,6,8,9,10,7,12,21,11,13,14,22,28,29,30,23,26,24,27,25/E:(6,7)(10,11)(23,24,25)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;s7;;;;s9;s10;s15s17;s16s18;s8s14;s13;d13;d14;s11s23;s14;s12s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s26;/rC:-1.5319,6.6368,0;-2.398,6.1367,0;-.663,6.1418,0;-2.3951,5.1315,0;-.6601,5.1366,0;.868,-.4979,0;1.736,-.0013,0;-1.5261,4.6264,0;;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-2.521,2.8735,0;-2.596,-1.5036,0;2.868,3.2637,0;-.8653,-.5012,0;.868,3.2637,0;-1.7306,-1.0024,0;1.868,3.2637,0;-1.521,2.8764,0;3.0028,-1.2637,0;3.2858,.5022,0;-3.0235,3.738,0;2.6938,1.3168,0;-3.0185,2.006,0;-1.5181,1.8764,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-1.5334,7.1368,0;-2.8314,6.3861,0;-.2311,6.3937,0;-2.8281,4.8816,0;-.2256,4.8891,0;.8677,-.9979,0;-2.8466,-1.071,0;-2.3454,-1.9363,0;-3.0286,-1.7542,0;2.868,3.7637,0;2.868,2.7637,0;3.368,3.2637,0;-.6147,-.9339,0;-1.1159,-.0686,0;.868,3.7637,0;.368,3.2637,0;-1.9813,-.5698,0;-1.48,-1.4351,0;1.868,2.7637,0;1.868,3.7637,0;-1.021,2.8778,0;-3.5185,2.0045,0;
Duplicates	CHEMBL108905;CHEMBL110283;CHEMBL323773_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108905.sdf