CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186518_p7 (2528372)

Formula C₂₁H₂₈F₃N₂O₃

MW 413.46

InChIKey NELFXUPMACHOGC-BPRGBUHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.8706

PSA 43.21

MR 110.148

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.33131

PM7_Total_Energy_ev -5607.4821

PM7_Electronic_Energy_ev -45671.35882

PM7_Dipole_Debye 8.67361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.37

PM7_LUMO_Energy_ev -3.968

PM7_COSMO_Area_square_ang 393.41

PM7_COSMO_Volue_cubic_ang 480.35

PM7_Electron_Affinity_ev 3.968

PM7_Ionization_Energy_ev 12.37

PM7_Energy_Gap_ev 8.402

PM7_Global_Hardness_ev 4.201

PM7_Global_Softness_ev 0.23803856224708403

PM7_Chemical_Potential_ev -8.169

PM7_Electronigativity_ev 8.169

PM7_Back_Donation_Energy_ev -1.05025

PM7_Electrophilicity_ev 7.942461437752916

OPENEYE_Name (3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-3,6,7,7~{a},8,9,10,11-octahydro-2~{H}-oxazolo[2,3-j][1,6]naphthyridin-9-ium-5-one

SMILES c1cc(ccc1C[NH+]2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C)OC(F)(F)F

Canonical_SMILES CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3C[N@@H+](CC2)Cc1ccc(cc1)OC(F)(F)F)C

InChI 1/C21H27F3N2O3/c1-14(2)18-13-28-20-9-10-25(12-16(20)5-8-19(27)26(18)20)11-15-3-6-17(7-4-15)29-21(22,23)24/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/p+1/fC21H28F3N2O3/h25H/q+1

InChI_3D 1S/C21H27F3N2O3/c1-14(2)18-13-28-20-9-10-25(12-16(20)5-8-19(27)26(18)20)11-15-3-6-17(7-4-15)29-21(22,23)24/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/p+1/t16-,18-,20-/m1/s1

AuxInfo 1/1/N:17,18,1,2,9,3,4,8,10,11,19,12,13,20,5,14,6,15,7,16,21,27,28,29,23,22,24,25,26/E:(1,2)(3,4)(6,7)(22,23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;;;s9s12;s13;s10s14;;;s5;s15s17s18;;s7s15s16;s11s12s19;d7;s13s16;s6s21;s21;s21;s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5863,-5.9878,0;.6015,-6.1615,0;-.0413,-5.3954,0;1.6276,-3.3424,0;.9848,-2.5764,0;-.342,-3.6897,0;2.7858,-3.676,0;.3008,-4.4557,0;2.8555,-4.6735,0;1.2856,-4.2821,0;4.2992,-6.0801,0;3.6135,-7.317,0;0,-1,0;3.3379,-6.3557,0;-.866,4.2604,0;1.9284,-5.0481,0;0,-2.75,0;2.2291,-6.7539,0;1.8155,-3.434,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1685,-6.4115,0;.7725,-6.6313,0;-.4743,-5.1454,0;-.3626,-5.7785,0;2.0606,-3.5924,0;1.949,-2.9594,0;1.4178,-2.3264,0;.8138,-2.1065,0;-.775,-3.4397,0;-.6634,-4.0727,0;3.2855,-3.6934,0;2.8554,-3.1808,0;.4718,-3.9859,0;3.348,-4.5867,0;4.437,-6.5607,0;4.1614,-5.5995,0;4.7798,-5.9423,0;4.0942,-7.1792,0;3.1329,-7.4548,0;3.7514,-7.7976,0;-.5,-1,0;.5,-1,0;2.8573,-6.4936,0;-.4924,-2.6632,0;

Duplicates CHEMBL5186518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.sdf

Formula	C₂₁H₂₈F₃N₂O₃
MW	413.46
InChIKey	NELFXUPMACHOGC-BPRGBUHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.8706
PSA	43.21
MR	110.148
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.33131
PM7_Total_Energy_ev	-5607.4821
PM7_Electronic_Energy_ev	-45671.35882
PM7_Dipole_Debye	8.67361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.37
PM7_LUMO_Energy_ev	-3.968
PM7_COSMO_Area_square_ang	393.41
PM7_COSMO_Volue_cubic_ang	480.35
PM7_Electron_Affinity_ev	3.968
PM7_Ionization_Energy_ev	12.37
PM7_Energy_Gap_ev	8.402
PM7_Global_Hardness_ev	4.201
PM7_Global_Softness_ev	0.23803856224708403
PM7_Chemical_Potential_ev	-8.169
PM7_Electronigativity_ev	8.169
PM7_Back_Donation_Energy_ev	-1.05025
PM7_Electrophilicity_ev	7.942461437752916
OPENEYE_Name	(3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-3,6,7,7~{a},8,9,10,11-octahydro-2~{H}-oxazolo[2,3-j][1,6]naphthyridin-9-ium-5-one
SMILES	c1cc(ccc1C[NH+]2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C)OC(F)(F)F
Canonical_SMILES	CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3C[N@@H+](CC2)Cc1ccc(cc1)OC(F)(F)F)C
InChI	1/C21H27F3N2O3/c1-14(2)18-13-28-20-9-10-25(12-16(20)5-8-19(27)26(18)20)11-15-3-6-17(7-4-15)29-21(22,23)24/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/p+1/fC21H28F3N2O3/h25H/q+1
InChI_3D	1S/C21H27F3N2O3/c1-14(2)18-13-28-20-9-10-25(12-16(20)5-8-19(27)26(18)20)11-15-3-6-17(7-4-15)29-21(22,23)24/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/p+1/t16-,18-,20-/m1/s1
AuxInfo	1/1/N:17,18,1,2,9,3,4,8,10,11,19,12,13,20,5,14,6,15,7,16,21,27,28,29,23,22,24,25,26/E:(1,2)(3,4)(6,7)(22,23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;;;s9s12;s13;s10s14;;;s5;s15s17s18;;s7s15s16;s11s12s19;d7;s13s16;s6s21;s21;s21;s21;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.5863,-5.9878,0;.6015,-6.1615,0;-.0413,-5.3954,0;1.6276,-3.3424,0;.9848,-2.5764,0;-.342,-3.6897,0;2.7858,-3.676,0;.3008,-4.4557,0;2.8555,-4.6735,0;1.2856,-4.2821,0;4.2992,-6.0801,0;3.6135,-7.317,0;0,-1,0;3.3379,-6.3557,0;-.866,4.2604,0;1.9284,-5.0481,0;0,-2.75,0;2.2291,-6.7539,0;1.8155,-3.434,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1685,-6.4115,0;.7725,-6.6313,0;-.4743,-5.1454,0;-.3626,-5.7785,0;2.0606,-3.5924,0;1.949,-2.9594,0;1.4178,-2.3264,0;.8138,-2.1065,0;-.775,-3.4397,0;-.6634,-4.0727,0;3.2855,-3.6934,0;2.8554,-3.1808,0;.4718,-3.9859,0;3.348,-4.5867,0;4.437,-6.5607,0;4.1614,-5.5995,0;4.7798,-5.9423,0;4.0942,-7.1792,0;3.1329,-7.4548,0;3.7514,-7.7976,0;-.5,-1,0;.5,-1,0;2.8573,-6.4936,0;-.4924,-2.6632,0;
Duplicates	CHEMBL5186518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p7.sdf