CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194177_p0 (2536760)

Formula C₂₇H₂₃F₄N₃O₃

MW 513.5

InChIKey WGQKJRQXCSGORT-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

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 3.74

logP 6.4434

PSA 79.46

MR 129.394

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.849

PM7_Total_Energy_ev -6932.56589

PM7_Electronic_Energy_ev -54619.41573

PM7_Dipole_Debye 3.48139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 495.26

PM7_COSMO_Volue_cubic_ang 578.21

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.7756596163951657

OPENEYE_Name 3-[[2-fluoro-4-[5-[4-(o-tolyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methyl-amino]propanoic acid

SMILES c1ccc(c(c1)c2ccc(cc2C(F)(F)F)c3nc(no3)c4ccc(c(c4)F)CN(C)CCC(=O)O)C

Canonical_SMILES CN(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/h35H

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)

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:22,23,2,1,7,3,6,8,4,5,25,26,9,10,24,15,12,11,16,13,14,17,18,21,19,20,27,34,35,36,37,28,29,30,33,31,32/E:(29,30,31)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.9967,3.6995,0;-7.7406,3.0311,0;-6.0442,3.395,0;-3.003,.592,0;-3.9556,.8965,0;1.5816,-.7078,0;-7.5298,2.0483,0;2.172,-1.515,0;-2.47,2.2433,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;-5.8334,2.4121,0;-4.1664,1.8794,0;-6.5751,1.7338,0;1.7634,-2.4334,0;-3.4247,2.5577,0;.7644,-2.5446,0;;-1.308,.9518,0;1.7326,-6.7922,0;-6.3653,.756,0;3.9383,-3.94,0;2.3537,-3.2406,0;2.1365,-5.8774,0;2.5403,-4.9625,0;-3.6344,3.5355,0;-1.0015,0,0;.3118,.9518,0;2.9441,-4.0477,0;2.323,-7.5993,0;-.5007,1.5426,0;.7385,-6.8999,0;.3579,-3.4583,0;-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;1.7849,-.251,0;-7.9017,1.7141,0;2.6692,-1.4619,0;-2.0981,2.5774,0;-.3192,-1.779,0;-6.8542,.6512,0;-5.8765,.8609,0;-6.2605,.2672,0;3.8844,-3.4429,0;3.9921,-4.4371,0;4.4354,-3.8861,0;1.9502,-3.5357,0;2.7573,-2.9454,0;2.5939,-6.0793,0;1.679,-5.6755,0;2.9977,-5.1644,0;2.0829,-4.7606,0;.5366,-7.3573,0;

Duplicates CHEMBL5194177_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.sdf

Formula	C₂₇H₂₃F₄N₃O₃
MW	513.5
InChIKey	WGQKJRQXCSGORT-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
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	3.74
logP	6.4434
PSA	79.46
MR	129.394
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.849
PM7_Total_Energy_ev	-6932.56589
PM7_Electronic_Energy_ev	-54619.41573
PM7_Dipole_Debye	3.48139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	495.26
PM7_COSMO_Volue_cubic_ang	578.21
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.7756596163951657
OPENEYE_Name	3-[[2-fluoro-4-[5-[4-(o-tolyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methyl-amino]propanoic acid
SMILES	c1ccc(c(c1)c2ccc(cc2C(F)(F)F)c3nc(no3)c4ccc(c(c4)F)CN(C)CCC(=O)O)C
Canonical_SMILES	CN(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/h35H
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)
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:22,23,2,1,7,3,6,8,4,5,25,26,9,10,24,15,12,11,16,13,14,17,18,21,19,20,27,34,35,36,37,28,29,30,33,31,32/E:(29,30,31)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.9967,3.6995,0;-7.7406,3.0311,0;-6.0442,3.395,0;-3.003,.592,0;-3.9556,.8965,0;1.5816,-.7078,0;-7.5298,2.0483,0;2.172,-1.515,0;-2.47,2.2433,0;.1782,-1.7281,0;-2.2592,1.2604,0;.5868,-.8097,0;-5.8334,2.4121,0;-4.1664,1.8794,0;-6.5751,1.7338,0;1.7634,-2.4334,0;-3.4247,2.5577,0;.7644,-2.5446,0;;-1.308,.9518,0;1.7326,-6.7922,0;-6.3653,.756,0;3.9383,-3.94,0;2.3537,-3.2406,0;2.1365,-5.8774,0;2.5403,-4.9625,0;-3.6344,3.5355,0;-1.0015,0,0;.3118,.9518,0;2.9441,-4.0477,0;2.323,-7.5993,0;-.5007,1.5426,0;.7385,-6.8999,0;.3579,-3.4583,0;-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;1.7849,-.251,0;-7.9017,1.7141,0;2.6692,-1.4619,0;-2.0981,2.5774,0;-.3192,-1.779,0;-6.8542,.6512,0;-5.8765,.8609,0;-6.2605,.2672,0;3.8844,-3.4429,0;3.9921,-4.4371,0;4.4354,-3.8861,0;1.9502,-3.5357,0;2.7573,-2.9454,0;2.5939,-6.0793,0;1.679,-5.6755,0;2.9977,-5.1644,0;2.0829,-4.7606,0;.5366,-7.3573,0;
Duplicates	CHEMBL5194177_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194177_p0.sdf