CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186672_s0_p7 (2528539)

Formula C₂₅H₂₈F₃N₂O₄

MW 477.51

InChIKey CAEJZIRJDWIANV-YOTJLAGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.5508

PSA 61.56

MR 128.545

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.01893

PM7_Total_Energy_ev -6390.4958

PM7_Electronic_Energy_ev -50510.00247

PM7_Dipole_Debye 27.40439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.14

PM7_LUMO_Energy_ev -4.231

PM7_COSMO_Area_square_ang 487.13

PM7_COSMO_Volue_cubic_ang 552.59

PM7_Electron_Affinity_ev 4.231

PM7_Ionization_Energy_ev 11.14

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -7.6855

PM7_Electronigativity_ev 7.6855

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 8.549270552902012

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

SMILES c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)C(F)(F)F)OC(C)C)C[NH+]4CC(C4)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C[N@@H+](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/p+1/fC25H28F3N2O4/h30H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-4.4381,1.014,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.6565,-.9818,0;-.6152,-6.2897,0;-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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-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;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;1.6444,-3.8694,0;

Duplicates CHEMBL5186672_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.sdf

Formula	C₂₅H₂₈F₃N₂O₄
MW	477.51
InChIKey	CAEJZIRJDWIANV-YOTJLAGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.5508
PSA	61.56
MR	128.545
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.01893
PM7_Total_Energy_ev	-6390.4958
PM7_Electronic_Energy_ev	-50510.00247
PM7_Dipole_Debye	27.40439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.14
PM7_LUMO_Energy_ev	-4.231
PM7_COSMO_Area_square_ang	487.13
PM7_COSMO_Volue_cubic_ang	552.59
PM7_Electron_Affinity_ev	4.231
PM7_Ionization_Energy_ev	11.14
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-7.6855
PM7_Electronigativity_ev	7.6855
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	8.549270552902012
OPENEYE_Name	methyl 1-[[4-[(5~{S})-5-[4-isopropoxy-3-(trifluoromethyl)phenyl]-4,5-dihydroisoxazol-3-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2=NOC(C2)c3ccc(c(c3)C(F)(F)F)OC(C)C)C[NH+]4CC(C4)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C[N@@H+](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/p+1/fC25H28F3N2O4/h30H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.2979,-6.6976,0;;2.5246,-5.0839,0;1.1282,-4.861,0;-.3065,.9518,0;1.7149,-5.6707,0;-4.8668,-2.9707,0;-5.7561,-1.8712,0;-1.4249,-6.8765,0;3.3548,-3.2473,0;-4.7616,-1.9763,0;-4.4381,1.014,0;1.3133,.9518,0;1.9378,-4.2742,0;.4012,-7.6922,0;.5008,1.5426,0;-4.6565,-.9818,0;-.6152,-6.2897,0;-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;2.818,-5.4888,0;2.9294,-4.7905,0;.8348,-4.4561,0;.7233,-5.1544,0;-.5571,1.3845,0;2.0083,-6.0755,0;-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;-1.7183,-6.4717,0;-1.8297,-7.1699,0;-1.1315,-7.2814,0;3.6482,-3.6522,0;3.7597,-2.9539,0;-4.2644,-2.0288,0;1.6444,-3.8694,0;
Duplicates	CHEMBL5186672_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186672_s0_p7.sdf