CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107789 (8338)

Formula C₂₁H₂₂F₃NO₄

MW 409.41

InChIKey YSFRXMSOTXOZQZ-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.6882

PSA 75.63

MR 101.385

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.47142

PM7_Total_Energy_ev -5642.02514

PM7_Electronic_Energy_ev -41597.37105

PM7_Dipole_Debye 5.21856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 404.08

PM7_COSMO_Volue_cubic_ang 480.22

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -5.3035

PM7_Electronigativity_ev 5.3035

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 3.1332418681073855

OPENEYE_Name (2~{S})-2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

SMILES c1cc(ccc1CNC(=O)c2cc(ccc2OC)CC(C(=O)O)CC)C(F)(F)F

Canonical_SMILES CC[C@H](C(=O)O)Cc1ccc(c(c1)C(=O)NCc1ccc(cc1)C(F)(F)F)OC

InChI 1/C21H22F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C21H22F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t15-/m0/s1

AuxInfo 1/1/N:15,16,19,1,2,5,3,4,6,17,7,18,9,11,20,10,8,12,13,14,21,27,28,29,22,23,24,25,26/E:(4,5)(7,8)(22,23,24)(27,28)/F:15,16,19,1,2,5,3,4,6,17,7,18,9,11,20,10,8,12,13,14,21,27,28,29,22,23,25,24,26/E:(4,5)(7,8)(22,23,24)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;;;s11;s9;s15;s14s17s19;s10;s13s18;d13;d14;s14;s12s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.875,-5.5051,0;.003,-5.0051,0;1.738,-4,0;.866,-3.5,0;;0,2.0104,0;1.7381,-5.0001,0;-.0059,-4,0;.866,-2.5,0;2.9756,-6.8624,0;5.2081,-6.9898,0;-2.3886,-3.632,0;2.6056,-5.4975,0;0,-1,0;4.3406,-6.4924,0;3.4731,-5.9949,0;0,3.0104,0;0,-2,0;1.7321,-2,0;1.9756,-6.8654,0;3.4782,-7.727,0;-1.5241,-3.1295,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8772,-6.0051,0;-.4286,-5.2577,0;2.1707,-3.7494,0;5.4568,-6.5561,0;4.9594,-7.4236,0;5.6418,-7.2385,0;-2.1373,-4.0643,0;-2.6399,-3.1998,0;-2.8209,-3.8833,0;2.8543,-5.0638,0;2.3569,-5.9313,0;.5,-1,0;-.5,-1,0;4.0919,-6.9261,0;4.5893,-6.0586,0;3.7218,-5.5612,0;-.433,-2.25,0;3.2295,-8.1607,0;

Duplicates CHEMBL107789;CHEMBL115604;CHEMBL120009_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.sdf

Formula	C₂₁H₂₂F₃NO₄
MW	409.41
InChIKey	YSFRXMSOTXOZQZ-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.6882
PSA	75.63
MR	101.385
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.47142
PM7_Total_Energy_ev	-5642.02514
PM7_Electronic_Energy_ev	-41597.37105
PM7_Dipole_Debye	5.21856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	404.08
PM7_COSMO_Volue_cubic_ang	480.22
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-5.3035
PM7_Electronigativity_ev	5.3035
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	3.1332418681073855
OPENEYE_Name	(2~{S})-2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILES	c1cc(ccc1CNC(=O)c2cc(ccc2OC)CC(C(=O)O)CC)C(F)(F)F
Canonical_SMILES	CC[C@H](C(=O)O)Cc1ccc(c(c1)C(=O)NCc1ccc(cc1)C(F)(F)F)OC
InChI	1/C21H22F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C21H22F3NO4/c1-3-15(20(27)28)10-14-6-9-18(29-2)17(11-14)19(26)25-12-13-4-7-16(8-5-13)21(22,23)24/h4-9,11,15H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t15-/m0/s1
AuxInfo	1/1/N:15,16,19,1,2,5,3,4,6,17,7,18,9,11,20,10,8,12,13,14,21,27,28,29,22,23,24,25,26/E:(4,5)(7,8)(22,23,24)(27,28)/F:15,16,19,1,2,5,3,4,6,17,7,18,9,11,20,10,8,12,13,14,21,27,28,29,22,23,25,24,26/E:(4,5)(7,8)(22,23,24)/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s6d8;s8;;;;s11;s9;s15;s14s17s19;s10;s13s18;d13;d14;s14;s12s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.875,-5.5051,0;.003,-5.0051,0;1.738,-4,0;.866,-3.5,0;;0,2.0104,0;1.7381,-5.0001,0;-.0059,-4,0;.866,-2.5,0;2.9756,-6.8624,0;5.2081,-6.9898,0;-2.3886,-3.632,0;2.6056,-5.4975,0;0,-1,0;4.3406,-6.4924,0;3.4731,-5.9949,0;0,3.0104,0;0,-2,0;1.7321,-2,0;1.9756,-6.8654,0;3.4782,-7.727,0;-1.5241,-3.1295,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8772,-6.0051,0;-.4286,-5.2577,0;2.1707,-3.7494,0;5.4568,-6.5561,0;4.9594,-7.4236,0;5.6418,-7.2385,0;-2.1373,-4.0643,0;-2.6399,-3.1998,0;-2.8209,-3.8833,0;2.8543,-5.0638,0;2.3569,-5.9313,0;.5,-1,0;-.5,-1,0;4.0919,-6.9261,0;4.5893,-6.0586,0;3.7218,-5.5612,0;-.433,-2.25,0;3.2295,-8.1607,0;
Duplicates	CHEMBL107789;CHEMBL115604;CHEMBL120009_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107789.sdf