CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109161_s0 (9820)

Formula C₁₉H₁₆F₃NO₄

MW 379.34

InChIKey PPPKYQKKFVGHDU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.34

logP 5.0038

PSA 72.56

MR 91.1488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.16777

PM7_Total_Energy_ev -5312.41683

PM7_Electronic_Energy_ev -37880.91691

PM7_Dipole_Debye 4.99352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 358.42

PM7_COSMO_Volue_cubic_ang 420.13

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.626

PM7_Electronigativity_ev 5.626

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.797010076775432

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

SMILES c1ccc(cc1)C(C(=O)O)Oc2ccc3c(c2CCC)onc3C(F)(F)F

Canonical_SMILES CCCc1c(O[C@H](c2ccccc2)C(=O)O)ccc2c1onc2C(F)(F)F

InChI 1/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)/t15-/m1/s1

AuxInfo 1/1/N:15,17,1,2,3,16,5,6,4,7,9,10,8,12,18,11,13,14,19,25,26,27,20,21,23,24,22/E:(4,5)(7,8)(20,21,22)(24,25)/F:15,17,1,2,3,16,5,6,4,7,9,10,8,12,18,11,13,14,19,25,26,27,20,23,21,24,22/E:(4,5)(7,8)(20,21,22)/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;s8;;;s10;s15s16;s9s14;s13;d13;d14;s11s20;s14;s12s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s23;/rC:-4.9832,-.8889,0;-4.989,.1111,0;-4.1171,-1.3889,0;.868,-.4979,0;-4.1199,.6162,0;-3.248,-.8838,0;;1.736,-.0013,0;-3.245,.1214,0;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-2.2346,1.8653,0;.868,4.5137,0;.868,2.5137,0;.868,3.5137,0;-1.732,1.0008,0;3.0028,-1.2637,0;3.2858,.5022,0;-3.2346,1.8624,0;2.6938,1.3168,0;-1.7371,2.7328,0;-.8675,1.5033,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-5.4154,-1.1402,0;-5.4231,.3592,0;-4.1164,-1.8889,0;.8677,-.9979,0;-4.1228,1.1162,0;-2.815,-1.1338,0;-.4327,-.2506,0;1.368,4.5137,0;.368,4.5137,0;.868,5.0137,0;.368,2.5137,0;1.368,2.5137,0;1.368,3.5137,0;.368,3.5137,0;-1.4808,.5685,0;-1.9883,3.1651,0;

Duplicates CHEMBL109161_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.sdf

Formula	C₁₉H₁₆F₃NO₄
MW	379.34
InChIKey	PPPKYQKKFVGHDU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.34
logP	5.0038
PSA	72.56
MR	91.1488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.16777
PM7_Total_Energy_ev	-5312.41683
PM7_Electronic_Energy_ev	-37880.91691
PM7_Dipole_Debye	4.99352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	358.42
PM7_COSMO_Volue_cubic_ang	420.13
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.626
PM7_Electronigativity_ev	5.626
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.797010076775432
OPENEYE_Name	(2~{R})-2-phenyl-2-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)Oc2ccc3c(c2CCC)onc3C(F)(F)F
Canonical_SMILES	CCCc1c(O[C@H](c2ccccc2)C(=O)O)ccc2c1onc2C(F)(F)F
InChI	1/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H16F3NO4/c1-2-6-12-14(26-15(18(24)25)11-7-4-3-5-8-11)10-9-13-16(12)27-23-17(13)19(20,21)22/h3-5,7-10,15H,2,6H2,1H3,(H,24,25)/t15-/m1/s1
AuxInfo	1/1/N:15,17,1,2,3,16,5,6,4,7,9,10,8,12,18,11,13,14,19,25,26,27,20,21,23,24,22/E:(4,5)(7,8)(20,21,22)(24,25)/F:15,17,1,2,3,16,5,6,4,7,9,10,8,12,18,11,13,14,19,25,26,27,20,23,21,24,22/E:(4,5)(7,8)(20,21,22)/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;s8;;;s10;s15s16;s9s14;s13;d13;d14;s11s20;s14;s12s18;s19;s19;s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s23;/rC:-4.9832,-.8889,0;-4.989,.1111,0;-4.1171,-1.3889,0;.868,-.4979,0;-4.1199,.6162,0;-3.248,-.8838,0;;1.736,-.0013,0;-3.245,.1214,0;.868,1.5137,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;-2.2346,1.8653,0;.868,4.5137,0;.868,2.5137,0;.868,3.5137,0;-1.732,1.0008,0;3.0028,-1.2637,0;3.2858,.5022,0;-3.2346,1.8624,0;2.6938,1.3168,0;-1.7371,2.7328,0;-.8675,1.5033,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;-5.4154,-1.1402,0;-5.4231,.3592,0;-4.1164,-1.8889,0;.8677,-.9979,0;-4.1228,1.1162,0;-2.815,-1.1338,0;-.4327,-.2506,0;1.368,4.5137,0;.368,4.5137,0;.868,5.0137,0;.368,2.5137,0;1.368,2.5137,0;1.368,3.5137,0;.368,3.5137,0;-1.4808,.5685,0;-1.9883,3.1651,0;
Duplicates	CHEMBL109161_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109161_s0.sdf