CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186518_p0 (2528371)

Formula C₂₁H₂₇F₃N₂O₃

MW 412.46

InChIKey NELFXUPMACHOGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 3.6564

PSA 42.01

MR 109.185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.6253

PM7_Total_Energy_ev -5600.10908

PM7_Electronic_Energy_ev -44818.18932

PM7_Dipole_Debye 3.52916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 392.03

PM7_COSMO_Volue_cubic_ang 476.47

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 2.390100326264274

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

SMILES c1cc(ccc1CN2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C)OC(F)(F)F

Canonical_SMILES CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3CN(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

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/t16-,18-,20-/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;1.7321,-5,0;1.7321,-4,0;-.866,-3.5,0;-.866,-2.5,0;.866,-2.5,0;-1.5388,-4.5,0;.866,-3.5,0;-.9511,-5.309,0;0,-4,0;-1.1528,-7.3145,0;.1675,-7.8213,0;0,-1,0;-.2393,-6.9077,0;-.866,4.2604,0;0,-5,0;0,-2,0;.866,-6.5,0;-.9511,-3.691,0;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;2.2245,-4.9132,0;1.9031,-5.4698,0;1.9031,-3.5302,0;2.2245,-4.0868,0;-1.037,-3.9698,0;-1.3584,-3.4132,0;-1.3584,-2.5868,0;-1.037,-2.0302,0;1.037,-2.0302,0;1.3584,-2.5868,0;-1.9104,-4.8346,0;-1.9104,-4.1654,0;.433,-3.25,0;-1.3841,-5.559,0;-.9494,-7.7712,0;-1.3562,-6.8577,0;-1.6096,-7.5178,0;.6242,-7.6179,0;-.2893,-8.0246,0;.3708,-8.278,0;.5,-1,0;-.5,-1,0;.2175,-6.7044,0;

Duplicates CHEMBL5186518_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.sdf

Formula	C₂₁H₂₇F₃N₂O₃
MW	412.46
InChIKey	NELFXUPMACHOGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	3.6564
PSA	42.01
MR	109.185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.6253
PM7_Total_Energy_ev	-5600.10908
PM7_Electronic_Energy_ev	-44818.18932
PM7_Dipole_Debye	3.52916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	392.03
PM7_COSMO_Volue_cubic_ang	476.47
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	2.390100326264274
OPENEYE_Name	(3~{S},7~{a}~{R},9~{R},11~{a}~{R})-3-isopropyl-9-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,6,7,7~{a},8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
SMILES	c1cc(ccc1CN2CCC34C(C2)CCC(=O)N3C(CO4)C(C)C)OC(F)(F)F
Canonical_SMILES	CC([C@H]1CO[C@]23N1C(=O)CC[C@@H]3CN(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
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/t16-,18-,20-/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-5.5,0;1.7321,-5,0;1.7321,-4,0;-.866,-3.5,0;-.866,-2.5,0;.866,-2.5,0;-1.5388,-4.5,0;.866,-3.5,0;-.9511,-5.309,0;0,-4,0;-1.1528,-7.3145,0;.1675,-7.8213,0;0,-1,0;-.2393,-6.9077,0;-.866,4.2604,0;0,-5,0;0,-2,0;.866,-6.5,0;-.9511,-3.691,0;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;2.2245,-4.9132,0;1.9031,-5.4698,0;1.9031,-3.5302,0;2.2245,-4.0868,0;-1.037,-3.9698,0;-1.3584,-3.4132,0;-1.3584,-2.5868,0;-1.037,-2.0302,0;1.037,-2.0302,0;1.3584,-2.5868,0;-1.9104,-4.8346,0;-1.9104,-4.1654,0;.433,-3.25,0;-1.3841,-5.559,0;-.9494,-7.7712,0;-1.3562,-6.8577,0;-1.6096,-7.5178,0;.6242,-7.6179,0;-.2893,-8.0246,0;.3708,-8.278,0;.5,-1,0;-.5,-1,0;.2175,-6.7044,0;
Duplicates	CHEMBL5186518_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186518_p0.sdf