CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194177_p7 (2536761)

Formula C₂₇H₂₃F₄N₃O₃

MW 513.5

InChIKey WGQKJRQXCSGORT-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.45

logP 5.0263

PSA 80.66

MR 130.652

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.38755

PM7_Total_Energy_ev -6930.70923

PM7_Electronic_Energy_ev -55245.68598

PM7_Dipole_Debye 19.85925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -2.053

PM7_COSMO_Area_square_ang 487.96

PM7_COSMO_Volue_cubic_ang 574.11

PM7_Electron_Affinity_ev 2.053

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 6.069

PM7_Global_Hardness_ev 3.0345

PM7_Global_Softness_ev 0.32954358213873786

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.758625

PM7_Electrophilicity_ev 4.264731627945296

OPENEYE_Name 3-[(~{R})-[2-fluoro-4-[5-[4-(o-tolyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methyl-ammonio]propanoate

SMILES c1ccc(c(c1)c2ccc(cc2C(F)(F)F)c3nc(no3)c4ccc(c(c4)F)C[NH+](C)CCC(=O)[O-])C

Canonical_SMILES C[N@@H+](Cc1ccc(cc1F)c1noc(n1)c1ccc(c(c1)C(F)(F)F)c1ccccc1C)CCC(=O)O

InChI 1/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/f/h34H

InChI_3D 1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/p+1

AuxInfo 1/1/N:22,23,2,1,7,3,6,8,4,5,25,26,9,10,24,15,12,11,16,13,14,17,18,21,19,20,27,34,35,36,37,28,29,30,31,33,32/E:(29,30,31)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s4d9;s6d10;d3;s5s13;d7s13;s8;s9d14;s10d16;s12;s11;;s15;;s16;s21;s25;s17;s19d20;d19;s23s24s26;d21;s20s29;s21;s18;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-6.9967,3.6995,0;-7.7406,3.0311,0;-6.0442,3.395,0;-3.003,.592,0;-3.9556,.8965,0;.1803,-1.7234,0;-7.5298,2.0483,0;.7636,-2.5357,0;-2.47,2.2433,0;1.5868,-.7073,0;-2.2592,1.2604,0;.5868,-.8097,0;-5.8334,2.4121,0;-4.1664,1.8794,0;-6.5751,1.7338,0;1.7635,-2.4333,0;-3.4247,2.5577,0;2.1802,-1.5186,0;;-1.308,.9518,0;4.6797,-6.4948,0;-6.3653,.756,0;3.7423,-3.4746,0;2.3468,-3.2456,0;4.0965,-5.6825,0;3.5133,-4.8702,0;-3.6344,3.5355,0;-1.0015,0,0;.3118,.9518,0;2.93,-4.0579,0;5.6748,-6.3958,0;-.5007,1.5426,0;4.2679,-7.406,0;3.175,-1.4167,0;-4.6122,3.3258,0;-2.6567,3.7452,0;-3.8442,4.5133,0;-7.1016,4.1884,0;-8.2162,3.1854,0;-5.6737,3.7308,0;-2.8982,.1032,0;-4.3261,.5607,0;-.3171,-1.7743,0;-7.9017,1.7141,0;.5583,-2.9916,0;-2.0981,2.5774,0;1.79,-.2505,0;-6.8542,.6512,0;-5.8765,.8609,0;-6.2605,.2672,0;4.0339,-3.8808,0;3.4507,-3.0685,0;4.1485,-3.183,0;1.9406,-3.5372,0;2.7529,-2.954,0;4.5027,-5.3909,0;3.6904,-5.9741,0;3.9194,-4.5786,0;3.1071,-5.1618,0;2.5239,-4.3495,0;

Duplicates CHEMBL5194177_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.sdf

Formula	C₂₇H₂₃F₄N₃O₃
MW	513.5
InChIKey	WGQKJRQXCSGORT-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.45
logP	5.0263
PSA	80.66
MR	130.652
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.38755
PM7_Total_Energy_ev	-6930.70923
PM7_Electronic_Energy_ev	-55245.68598
PM7_Dipole_Debye	19.85925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-2.053
PM7_COSMO_Area_square_ang	487.96
PM7_COSMO_Volue_cubic_ang	574.11
PM7_Electron_Affinity_ev	2.053
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	6.069
PM7_Global_Hardness_ev	3.0345
PM7_Global_Softness_ev	0.32954358213873786
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.758625
PM7_Electrophilicity_ev	4.264731627945296
OPENEYE_Name	3-[(~{R})-[2-fluoro-4-[5-[4-(o-tolyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methyl-ammonio]propanoate
SMILES	c1ccc(c(c1)c2ccc(cc2C(F)(F)F)c3nc(no3)c4ccc(c(c4)F)C[NH+](C)CCC(=O)[O-])C
Canonical_SMILES	C[N@@H+](Cc1ccc(cc1F)c1noc(n1)c1ccc(c(c1)C(F)(F)F)c1ccccc1C)CCC(=O)O
InChI	1/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/f/h34H
InChI_3D	1S/C27H23F4N3O3/c1-16-5-3-4-6-20(16)21-10-9-18(13-22(21)27(29,30)31)26-32-25(33-37-26)17-7-8-19(23(28)14-17)15-34(2)12-11-24(35)36/h3-10,13-14H,11-12,15H2,1-2H3,(H,35,36)/p+1
AuxInfo	1/1/N:22,23,2,1,7,3,6,8,4,5,25,26,9,10,24,15,12,11,16,13,14,17,18,21,19,20,27,34,35,36,37,28,29,30,31,33,32/E:(29,30,31)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-FFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d6;;;s4d9;s6d10;d3;s5s13;d7s13;s8;s9d14;s10d16;s12;s11;;s15;;s16;s21;s25;s17;s19d20;d19;s23s24s26;d21;s20s29;s21;s18;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-6.9967,3.6995,0;-7.7406,3.0311,0;-6.0442,3.395,0;-3.003,.592,0;-3.9556,.8965,0;.1803,-1.7234,0;-7.5298,2.0483,0;.7636,-2.5357,0;-2.47,2.2433,0;1.5868,-.7073,0;-2.2592,1.2604,0;.5868,-.8097,0;-5.8334,2.4121,0;-4.1664,1.8794,0;-6.5751,1.7338,0;1.7635,-2.4333,0;-3.4247,2.5577,0;2.1802,-1.5186,0;;-1.308,.9518,0;4.6797,-6.4948,0;-6.3653,.756,0;3.7423,-3.4746,0;2.3468,-3.2456,0;4.0965,-5.6825,0;3.5133,-4.8702,0;-3.6344,3.5355,0;-1.0015,0,0;.3118,.9518,0;2.93,-4.0579,0;5.6748,-6.3958,0;-.5007,1.5426,0;4.2679,-7.406,0;3.175,-1.4167,0;-4.6122,3.3258,0;-2.6567,3.7452,0;-3.8442,4.5133,0;-7.1016,4.1884,0;-8.2162,3.1854,0;-5.6737,3.7308,0;-2.8982,.1032,0;-4.3261,.5607,0;-.3171,-1.7743,0;-7.9017,1.7141,0;.5583,-2.9916,0;-2.0981,2.5774,0;1.79,-.2505,0;-6.8542,.6512,0;-5.8765,.8609,0;-6.2605,.2672,0;4.0339,-3.8808,0;3.4507,-3.0685,0;4.1485,-3.183,0;1.9406,-3.5372,0;2.7529,-2.954,0;4.5027,-5.3909,0;3.6904,-5.9741,0;3.9194,-4.5786,0;3.1071,-5.1618,0;2.5239,-4.3495,0;
Duplicates	CHEMBL5194177_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p7.sdf