CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195282_s0 (2537979)

Formula C₁₉H₂₄FN₃O₅

MW 393.42

InChIKey VGXZENRUZSOHKX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.9601

PSA 80.34

MR 104.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.58795

PM7_Total_Energy_ev -5158.48276

PM7_Electronic_Energy_ev -39810.93784

PM7_Dipole_Debye 3.97125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.003

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 391.02

PM7_COSMO_Volue_cubic_ang 445.4

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.003

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -4.007

PM7_Electronigativity_ev 4.007

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 2.00901514014014

OPENEYE_Name ~{N}-[[(5~{S})-3-[4-[(6~{S},8~{R})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(ccc1N2C(=O)OC(C2)CNC(=O)C)N3CCC4(C(C3)F)OCCO4

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(cc1)N1CCC2([C@H](C1)F)OCCO2

InChI 1/C19H24FN3O5/c1-13(24)21-10-16-11-23(18(25)28-16)15-4-2-14(3-5-15)22-7-6-19(17(20)12-22)26-8-9-27-19/h2-5,16-17H,6-12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H24FN3O5/c1-13(24)21-10-16-11-23(18(25)28-16)15-4-2-14(3-5-15)22-7-6-19(17(20)12-22)26-8-9-27-19/h2-5,16-17H,6-12H2,1H3,(H,21,24)/t16-,17-/m0/s1

AuxInfo 1/1/N:18,3,4,1,2,9,10,13,14,19,12,11,8,6,5,16,15,7,17,28,22,21,20,24,23,26,27,25/E:(2,3)(4,5)(8,9)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;;s13;s11;s12;s9s15;s8;s16;s5s7s12;s6s10s11;s8s19;d7;d8;s7s16;s13s17;s14s17;s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;/rC:-2.5141,.864,0;-2.5117,-.871,0;-1.5089,.8654,0;-1.5065,-.8696,0;-3.0104,-.0042,0;-1,-.0014,0;-4.5993,.8046,0;-8.8686,-1.0428,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5969,-.8172,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.548,-.5081,0;2.0197,-.0049,0;-9.8636,-.9421,0;-7.2891,-.332,0;-4.0104,-.0056,0;;-8.284,-.2314,0;-4.2915,1.756,0;-8.4583,-1.9547,0;-5.554,.4921,0;2.617,-.8182,0;2.6088,.8144,0;1.3439,1.8596,0;-2.7653,1.2963,0;-2.7617,-1.304,0;-1.2608,1.2995,0;-1.2572,-1.303,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1635,-1.0665,0;-4.8,-1.2742,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.651,-.9974,0;-9.9139,-1.4396,0;-9.8133,-.4447,0;-10.361,-.8918,0;-7.3394,-.8295,0;-7.2388,.1654,0;-8.4892,.2245,0;

Duplicates CHEMBL5195282_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.sdf

Formula	C₁₉H₂₄FN₃O₅
MW	393.42
InChIKey	VGXZENRUZSOHKX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.9601
PSA	80.34
MR	104.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.58795
PM7_Total_Energy_ev	-5158.48276
PM7_Electronic_Energy_ev	-39810.93784
PM7_Dipole_Debye	3.97125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.003
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	391.02
PM7_COSMO_Volue_cubic_ang	445.4
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.003
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-4.007
PM7_Electronigativity_ev	4.007
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	2.00901514014014
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[(6~{S},8~{R})-6-fluoro-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(ccc1N2C(=O)OC(C2)CNC(=O)C)N3CCC4(C(C3)F)OCCO4
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(cc1)N1CCC2([C@H](C1)F)OCCO2
InChI	1/C19H24FN3O5/c1-13(24)21-10-16-11-23(18(25)28-16)15-4-2-14(3-5-15)22-7-6-19(17(20)12-22)26-8-9-27-19/h2-5,16-17H,6-12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H24FN3O5/c1-13(24)21-10-16-11-23(18(25)28-16)15-4-2-14(3-5-15)22-7-6-19(17(20)12-22)26-8-9-27-19/h2-5,16-17H,6-12H2,1H3,(H,21,24)/t16-,17-/m0/s1
AuxInfo	1/1/N:18,3,4,1,2,9,10,13,14,19,12,11,8,6,5,16,15,7,17,28,22,21,20,24,23,26,27,25/E:(2,3)(4,5)(8,9)(26,27)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;;;;s13;s11;s12;s9s15;s8;s16;s5s7s12;s6s10s11;s8s19;d7;d8;s7s16;s13s17;s14s17;s15;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s22;/rC:-2.5141,.864,0;-2.5117,-.871,0;-1.5089,.8654,0;-1.5065,-.8696,0;-3.0104,-.0042,0;-1,-.0014,0;-4.5993,.8046,0;-8.8686,-1.0428,0;1.5163,-.869,0;.5073,-.869,0;.5073,.8746,0;-4.5969,-.8172,0;3.575,-.5016,0;3.57,.5074,0;1.5163,.8746,0;-5.548,-.5081,0;2.0197,-.0049,0;-9.8636,-.9421,0;-7.2891,-.332,0;-4.0104,-.0056,0;;-8.284,-.2314,0;-4.2915,1.756,0;-8.4583,-1.9547,0;-5.554,.4921,0;2.617,-.8182,0;2.6088,.8144,0;1.3439,1.8596,0;-2.7653,1.2963,0;-2.7617,-1.304,0;-1.2608,1.2995,0;-1.2572,-1.303,0;1.9857,-1.0412,0;1.4288,-1.3613,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-4.1635,-1.0665,0;-4.8,-1.2742,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;1.9866,1.0444,0;-5.651,-.9974,0;-9.9139,-1.4396,0;-9.8133,-.4447,0;-10.361,-.8918,0;-7.3394,-.8295,0;-7.2388,.1654,0;-8.4892,.2245,0;
Duplicates	CHEMBL5195282_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195282_s0.sdf