CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185157_s0 (2526917)

Formula C₂₁H₂₀FNO₅

MW 385.39

InChIKey INISWGJPJIOSAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.692

PSA 79.23

MR 103.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.69227

PM7_Total_Energy_ev -4975.61694

PM7_Electronic_Energy_ev -34425.40318

PM7_Dipole_Debye 6.88986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 411.8

PM7_COSMO_Volue_cubic_ang 443.56

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.860561286407767

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[3-[4-[(1~{R})-1-hydroxyethyl]phenoxy]prop-1-ynyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES C(#CCOc1ccc(cc1)C(C)O)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCOc1ccc(cc1)[C@H](O)C

InChI 1/C21H20FNO5/c1-14(25)15-5-8-18(9-6-15)27-10-2-3-16-4-7-17(11-20(16)22)23-12-19(13-24)28-21(23)26/h4-9,11,14,19,24-25H,10,12-13H2,1H3

InChI_3D 1S/C21H20FNO5/c1-14(25)15-5-8-18(9-6-15)27-10-2-3-16-4-7-17(11-20(16)22)23-12-19(13-24)28-21(23)26/h4-9,11,14,19,24-25H,10,12-13H2,1H3/t14-,19-/m1/s1

AuxInfo 1/0/N:18,2,1,3,4,5,6,7,8,19,9,16,20,21,11,10,12,13,17,14,15,28,22,25,26,23,27,24/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;s1s3;s4d5;s6d9;s7d8;s9d10;;;s16;;s2;s17;s11s18;s12s15s16;d15;s15s17;s20;s21;s13s19;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;3.3183,-7.6104,0;4.9056,-8.3109,0;2.5831,-.7077,0;3.7242,-6.6908,0;5.3115,-7.3913,0;1.1797,-1.7281,0;2.7649,-2.4333,0;3.9111,-8.4158,0;1.5883,-.8097,0;4.7228,-6.5766,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;3.1036,-10.2455,0;4.5362,-4.8546,0;-1.1836,2.4662,0;3.5073,-9.3307,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;4.4222,-9.7344,0;5.1266,-5.6617,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.8213,-7.665,0;5.2002,-8.7149,0;2.7863,-.2509,0;3.4278,-6.2881,0;5.8087,-7.3389,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.561,-10.4474,0;2.6462,-10.0437,0;2.9017,-10.703,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;3.0499,-9.1288,0;-2.1848,3.3308,0;4.4761,-10.2315,0;

Duplicates CHEMBL5185157_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.sdf

Formula	C₂₁H₂₀FNO₅
MW	385.39
InChIKey	INISWGJPJIOSAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.692
PSA	79.23
MR	103.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.69227
PM7_Total_Energy_ev	-4975.61694
PM7_Electronic_Energy_ev	-34425.40318
PM7_Dipole_Debye	6.88986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	411.8
PM7_COSMO_Volue_cubic_ang	443.56
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.860561286407767
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[3-[4-[(1~{R})-1-hydroxyethyl]phenoxy]prop-1-ynyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	C(#CCOc1ccc(cc1)C(C)O)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCOc1ccc(cc1)[C@H](O)C
InChI	1/C21H20FNO5/c1-14(25)15-5-8-18(9-6-15)27-10-2-3-16-4-7-17(11-20(16)22)23-12-19(13-24)28-21(23)26/h4-9,11,14,19,24-25H,10,12-13H2,1H3
InChI_3D	1S/C21H20FNO5/c1-14(25)15-5-8-18(9-6-15)27-10-2-3-16-4-7-17(11-20(16)22)23-12-19(13-24)28-21(23)26/h4-9,11,14,19,24-25H,10,12-13H2,1H3/t14-,19-/m1/s1
AuxInfo	1/0/N:18,2,1,3,4,5,6,7,8,19,9,16,20,21,11,10,12,13,17,14,15,28,22,25,26,23,27,24/E:(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCNOOOOOFHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;s1s3;s4d5;s6d9;s7d8;s9d10;;;s16;;s2;s17;s11s18;s12s15s16;d15;s15s17;s20;s21;s13s19;s14;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s26;/rC:3.3553,-3.2404,0;3.9457,-4.0475,0;3.1735,-1.5149,0;3.3183,-7.6104,0;4.9056,-8.3109,0;2.5831,-.7077,0;3.7242,-6.6908,0;5.3115,-7.3913,0;1.1797,-1.7281,0;2.7649,-2.4333,0;3.9111,-8.4158,0;1.5883,-.8097,0;4.7228,-6.5766,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;3.1036,-10.2455,0;4.5362,-4.8546,0;-1.1836,2.4662,0;3.5073,-9.3307,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;4.4222,-9.7344,0;5.1266,-5.6617,0;1.3595,-3.4583,0;3.6706,-1.4618,0;2.8213,-7.665,0;5.2002,-8.7149,0;2.7863,-.2509,0;3.4278,-6.2881,0;5.8087,-7.3389,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;3.561,-10.4474,0;2.6462,-10.0437,0;2.9017,-10.703,0;4.9397,-4.5594,0;4.1326,-5.1498,0;-1.6163,2.2156,0;-.751,2.7168,0;3.0499,-9.1288,0;-2.1848,3.3308,0;4.4761,-10.2315,0;
Duplicates	CHEMBL5185157_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185157_s0.sdf