CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187363_s0_p0_t1 (2529269)

Formula C₂₈H₂₆F₃N₂O₅

MW 527.52

InChIKey CXEAXKYQDRBTMS-INMQWXARNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.32

logP 4.8867

PSA 101.24

MR 135.622

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.68179

PM7_Total_Energy_ev -7037.52984

PM7_Electronic_Energy_ev -63629.44319

PM7_Dipole_Debye 20.75694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.246

PM7_LUMO_Energy_ev 1.15

PM7_COSMO_Area_square_ang 474

PM7_COSMO_Volue_cubic_ang 605.6

PM7_Electron_Affinity_ev -1.15

PM7_Ionization_Energy_ev 5.246

PM7_Energy_Gap_ev 6.396

PM7_Global_Hardness_ev 3.198

PM7_Global_Softness_ev 0.31269543464665417

PM7_Chemical_Potential_ev -2.048

PM7_Electronigativity_ev 2.048

PM7_Back_Donation_Energy_ev -0.7995

PM7_Electrophilicity_ev 0.6557698561601001

OPENEYE_Name (2~{R})-2-[(~{E})-[6-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethyl]-5-(trifluoromethyl)-2-pyridyl]methyleneamino]-3-hydroxy-2-methyl-propanoate

SMILES c1cc(c(c(c1)CCc2c(ccc(n2)C=NC(C(=O)[O-])(C)CO)C(F)(F)F)C)c3ccc4c(c3)OCCO4

Canonical_SMILES OC[C@](C(=O)O)(/N=C/c1ccc(c(n1)CCc1cccc(c1C)c1ccc2c(c1)OCCO2)C(F)(F)F)C

InChI 1/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-5,7-9,11,14-15,34H,6,10,12-13,16H2,1-2H3,(H,35,36)/p-1/fC28H26F3N2O5/q-1

InChI_3D 1S/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-5,7-9,11,14-15,34H,6,10,12-13,16H2,1-2H3,(H,35,36)/b32-15+/t27-/m1/s1

AuxInfo 1/1/N:22,23,1,4,2,24,3,7,5,25,6,20,21,8,18,26,13,11,9,16,10,12,17,14,15,19,28,27,36,37,38,30,29,35,31,32,33,34/E:(29,30,31)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;s3d8;s2s9;d4;s5;d10s11;s6;s8d14;s7;d12;s16;;;s20;s13;;s11;s17s24;;s12;s19s23s26;d16s17;w18s28;s19;d19;s14s20;s15s21;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s35;/rC:5.2051,2.9847,0;5.2139,3.9847,0;5.2365,6.7387,0;4.3375,2.4873,0;;5.2498,7.7442,0;-.8675,.4975,0;3.5005,6.7515,0;4.3618,6.2424,0;4.3463,4.4924,0;3.47,2.995,0;.8675,.4975,0;3.47,4.0002,0;4.3798,8.2484,0;3.5045,7.7532,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-4.3345,2.4925,0;3.5241,9.7608,0;2.6488,9.2655,0;2.6069,4.5053,0;-2.9696,2.8625,0;2.6025,2.4976,0;1.735,2.0001,0;-3.9645,1.1275,0;2.3818,-.3797,0;-3.467,1.995,0;0,2.0104,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-4.3375,3.4925,0;4.3934,9.2511,0;2.6428,8.2607,0;-4.4619,.26,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;5.6366,2.7322,0;5.6487,4.2315,0;5.6669,6.4843,0;4.3353,1.9873,0;0,-.5,0;5.6847,7.991,0;-1.3001,.2469,0;3.0658,6.5046,0;-1.7365,2.5001,0;3.8483,10.1414,0;3.2058,10.1464,0;2.4814,9.7367,0;2.1558,9.1821,0;2.8595,4.9368,0;2.3544,4.0737,0;2.1754,4.7578,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-2.7209,3.2963,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2106,-.1722,0;

Duplicates CHEMBL5187363_s0_p0_t1;CHEMBL5187363_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.sdf

Formula	C₂₈H₂₆F₃N₂O₅
MW	527.52
InChIKey	CXEAXKYQDRBTMS-INMQWXARNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.32
logP	4.8867
PSA	101.24
MR	135.622
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.68179
PM7_Total_Energy_ev	-7037.52984
PM7_Electronic_Energy_ev	-63629.44319
PM7_Dipole_Debye	20.75694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.246
PM7_LUMO_Energy_ev	1.15
PM7_COSMO_Area_square_ang	474
PM7_COSMO_Volue_cubic_ang	605.6
PM7_Electron_Affinity_ev	-1.15
PM7_Ionization_Energy_ev	5.246
PM7_Energy_Gap_ev	6.396
PM7_Global_Hardness_ev	3.198
PM7_Global_Softness_ev	0.31269543464665417
PM7_Chemical_Potential_ev	-2.048
PM7_Electronigativity_ev	2.048
PM7_Back_Donation_Energy_ev	-0.7995
PM7_Electrophilicity_ev	0.6557698561601001
OPENEYE_Name	(2~{R})-2-[(~{E})-[6-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]ethyl]-5-(trifluoromethyl)-2-pyridyl]methyleneamino]-3-hydroxy-2-methyl-propanoate
SMILES	c1cc(c(c(c1)CCc2c(ccc(n2)C=NC(C(=O)[O-])(C)CO)C(F)(F)F)C)c3ccc4c(c3)OCCO4
Canonical_SMILES	OC[C@](C(=O)O)(/N=C/c1ccc(c(n1)CCc1cccc(c1C)c1ccc2c(c1)OCCO2)C(F)(F)F)C
InChI	1/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-5,7-9,11,14-15,34H,6,10,12-13,16H2,1-2H3,(H,35,36)/p-1/fC28H26F3N2O5/q-1
InChI_3D	1S/C28H27F3N2O5/c1-17-18(4-3-5-21(17)19-7-11-24-25(14-19)38-13-12-37-24)6-10-23-22(28(29,30)31)9-8-20(33-23)15-32-27(2,16-34)26(35)36/h3-5,7-9,11,14-15,34H,6,10,12-13,16H2,1-2H3,(H,35,36)/b32-15+/t27-/m1/s1
AuxInfo	1/1/N:22,23,1,4,2,24,3,7,5,25,6,20,21,8,18,26,13,11,9,16,10,12,17,14,15,19,28,27,36,37,38,30,29,35,31,32,33,34/E:(29,30,31)(35,36)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNO-OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;s3d8;s2s9;d4;s5;d10s11;s6;s8d14;s7;d12;s16;;;s20;s13;;s11;s17s24;;s12;s19s23s26;d16s17;w18s28;s19;d19;s14s20;s15s21;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s35;/rC:5.2051,2.9847,0;5.2139,3.9847,0;5.2365,6.7387,0;4.3375,2.4873,0;;5.2498,7.7442,0;-.8675,.4975,0;3.5005,6.7515,0;4.3618,6.2424,0;4.3463,4.4924,0;3.47,2.995,0;.8675,.4975,0;3.47,4.0002,0;4.3798,8.2484,0;3.5045,7.7532,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-4.3345,2.4925,0;3.5241,9.7608,0;2.6488,9.2655,0;2.6069,4.5053,0;-2.9696,2.8625,0;2.6025,2.4976,0;1.735,2.0001,0;-3.9645,1.1275,0;2.3818,-.3797,0;-3.467,1.995,0;0,2.0104,0;-2.5995,1.4976,0;-5.1991,1.9899,0;-4.3375,3.4925,0;4.3934,9.2511,0;2.6428,8.2607,0;-4.4619,.26,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;5.6366,2.7322,0;5.6487,4.2315,0;5.6669,6.4843,0;4.3353,1.9873,0;0,-.5,0;5.6847,7.991,0;-1.3001,.2469,0;3.0658,6.5046,0;-1.7365,2.5001,0;3.8483,10.1414,0;3.2058,10.1464,0;2.4814,9.7367,0;2.1558,9.1821,0;2.8595,4.9368,0;2.3544,4.0737,0;2.1754,4.7578,0;-3.4033,3.1113,0;-2.5358,2.6138,0;-2.7209,3.2963,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.5307,.8788,0;-4.3982,1.3763,0;-4.2106,-.1722,0;
Duplicates	CHEMBL5187363_s0_p0_t1;CHEMBL5187363_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187363_s0_p0_t1.sdf