CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186672_s0_p0 (2528538)

Formula C₂₅H₂₇F₃N₂O₄

MW 476.5

InChIKey CAEJZIRJDWIANV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.3366

PSA 60.36

MR 127.582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.61878

PM7_Total_Energy_ev -6383.49122

PM7_Electronic_Energy_ev -50016.94907

PM7_Dipole_Debye 4.74839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 486.26

PM7_COSMO_Volue_cubic_ang 549.68

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.954284582801439

OPENEYE_Name methyl 1-[[4-[(5~{S})-5-[4-isopropoxy-3-(trifluoromethyl)phenyl]-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)C(F)(F)F)OC(C)C)CN4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CN(C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)C(F)(F)F)OC(C)C

InChI 1/C25H27F3N2O4/c1-15(2)33-22-9-8-18(10-20(22)25(26,27)28)23-11-21(29-34-23)17-6-4-16(5-7-17)12-30-13-19(14-30)24(31)32-3/h4-10,15,19,23H,11-14H2,1-3H3

InChI_3D 1S/C25H27F3N2O4/c1-15(2)33-22-9-8-18(10-20(22)25(26,27)28)23-11-21(29-34-23)17-6-4-16(5-7-17)12-30-13-19(14-30)24(31)32-3/h4-10,15,19,23H,11-14H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:20,21,22,4,5,1,2,3,6,7,15,23,16,17,24,10,8,9,19,11,13,12,18,14,25,32,33,34,26,27,28,31,30,29/E:(1,2)(4,5)(6,7)(13,14)(26,27,28)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;s13;;;s9s15;s14s16s17;;;;s10;s20s21;s11;d13;s16s17s23;d14;s18s26;s12s24;s14s22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0079,-.7538,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9264,-1.1621,0;-2.7126,.8316,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.6312,.4233,0;-3.7427,-.5756,0;1.0015,0,0;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-4.4381,1.014,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.6565,-.9818,0;3.6798,-6.5468,0;-5.0287,.207,0;-3.8474,1.8209,0;-5.245,1.6046,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.6031,-1.0474,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.9775,-1.6595,0;-2.6593,1.3288,0;.0518,-.4973,0;-.4893,-.1031,0;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.5571,1.3845,0;5.2652,-5.2809,0;-4.3695,-3.0233,0;-5.364,-2.9182,0;-4.9193,-3.468,0;-5.8087,-2.3684,0;-5.7035,-1.3739,0;-6.2533,-1.8186,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;

Duplicates CHEMBL5186672_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.sdf

Formula	C₂₅H₂₇F₃N₂O₄
MW	476.5
InChIKey	CAEJZIRJDWIANV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.3366
PSA	60.36
MR	127.582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.61878
PM7_Total_Energy_ev	-6383.49122
PM7_Electronic_Energy_ev	-50016.94907
PM7_Dipole_Debye	4.74839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	486.26
PM7_COSMO_Volue_cubic_ang	549.68
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.954284582801439
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-[4-isopropoxy-3-(trifluoromethyl)phenyl]-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)C(F)(F)F)OC(C)C)CN4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CN(C1)Cc1ccc(cc1)C1=NO[C@@H](C1)c1ccc(c(c1)C(F)(F)F)OC(C)C
InChI	1/C25H27F3N2O4/c1-15(2)33-22-9-8-18(10-20(22)25(26,27)28)23-11-21(29-34-23)17-6-4-16(5-7-17)12-30-13-19(14-30)24(31)32-3/h4-10,15,19,23H,11-14H2,1-3H3
InChI_3D	1S/C25H27F3N2O4/c1-15(2)33-22-9-8-18(10-20(22)25(26,27)28)23-11-21(29-34-23)17-6-4-16(5-7-17)12-30-13-19(14-30)24(31)32-3/h4-10,15,19,23H,11-14H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:20,21,22,4,5,1,2,3,6,7,15,23,16,17,24,10,8,9,19,11,13,12,18,14,25,32,33,34,26,27,28,31,30,29/E:(1,2)(4,5)(6,7)(13,14)(26,27,28)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s7;s6d11;s8;;s13;;;s9s15;s14s16s17;;;;s10;s20s21;s11;d13;s16s17s23;d14;s18s26;s12s24;s14s22;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:1.1778,-1.7216,0;2.5827,-.7035,0;-2.0079,-.7538,0;1.7677,-2.5356,0;3.1725,-1.5174,0;-2.9264,-1.1621,0;-2.7126,.8316,0;1.5883,-.8097,0;-1.9056,.241,0;2.768,-2.4376,0;-3.6312,.4233,0;-3.7427,-.5756,0;1.0015,0,0;4.6138,-6.1896,0;;4.9291,-4.2147,0;3.784,-5.0445,0;-.3065,.9518,0;4.7714,-5.2021,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;3.5222,-7.5343,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-4.4381,1.014,0;1.3133,.9518,0;3.9416,-4.057,0;5.3902,-6.8198,0;.5008,1.5426,0;-4.6565,-.9818,0;3.6798,-6.5468,0;-5.0287,.207,0;-3.8474,1.8209,0;-5.245,1.6046,0;.6804,-1.7726,0;2.7859,-.2467,0;-1.6031,-1.0474,0;1.5624,-2.9915,0;3.6697,-1.4643,0;-2.9775,-1.6595,0;-2.6593,1.3288,0;.0518,-.4973,0;-.4893,-.1031,0;5.4228,-4.2935,0;5.0079,-3.7209,0;3.2903,-4.9656,0;3.7052,-5.5382,0;-.5571,1.3845,0;5.2652,-5.2809,0;-4.3695,-3.0233,0;-5.364,-2.9182,0;-4.9193,-3.468,0;-5.8087,-2.3684,0;-5.7035,-1.3739,0;-6.2533,-1.8186,0;3.0284,-7.4555,0;4.0159,-7.6131,0;3.4434,-8.0281,0;2.95,-3.5407,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;
Duplicates	CHEMBL5186672_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p0.sdf