CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195057_m2 (2537723)

Formula C₂₀H₁₈FN₂O₃

MW 353.37

InChIKey MFWAXZBYKBHDPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.8529

PSA 53.65

MR 100.411

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.01106

PM7_Total_Energy_ev -4416.18728

PM7_Electronic_Energy_ev -31907.24442

PM7_Dipole_Debye 23.53598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -5.385

PM7_COSMO_Area_square_ang 362.72

PM7_COSMO_Volue_cubic_ang 400.64

PM7_Electron_Affinity_ev 5.385

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 6.071

PM7_Global_Hardness_ev 3.0355

PM7_Global_Softness_ev 0.3294350189425136

PM7_Chemical_Potential_ev -8.4205

PM7_Electronigativity_ev 8.4205

PM7_Back_Donation_Energy_ev -0.758875

PM7_Electrophilicity_ev 11.679265401087136

OPENEYE_Name (5~{R})-3-[3-fluoro-4-(2-methylisoquinolin-2-ium-7-yl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(cc2c1cc[n+](c2)C)c3ccc(cc3F)N4C(=O)OC(C4)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc2c(c1)c[n+](cc2)C

InChI 1/C20H18FN2O3/c1-22-7-6-13-2-3-14(8-15(13)10-22)18-5-4-16(9-19(18)21)23-11-17(12-24)26-20(23)25/h2-10,17,24H,11-12H2,1H3/q+1

InChI_3D 1S/C20H18FN2O3/c1-22-7-6-13-2-3-14(8-15(13)10-22)18-5-4-16(9-19(18)21)23-11-17(12-24)26-20(23)25/h2-10,17,24H,11-12H2,1H3/q+1/t17-/m1/s1

AuxInfo 1/0/N:19,1,2,4,3,5,8,6,7,9,17,20,10,12,11,14,18,13,15,16,26,21,22,25,23,24/CRV:22+1/rA:44cCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s1s5;s6s9d10;s2d6;s3s12;s4d7;s7d13;;;s17;;s18;s8d9s19;s14s16s17;d16;s16s18;s20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s25;/rC:.8707,-.4993,0;;-.8675,2.5115,0;-1.735,3.009,0;2.6039,-.5053,0;.8707,1.5185,0;-2.6025,1.5063,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-2.6025,2.5115,0;-1.735,.9986,0;-3.5699,4.0092,0;-4.3828,2.6057,0;-5.0497,3.3509,0;4.3535,1.4968,0;-6.4666,4.3779,0;3.4848,1.0014,0;-3.4678,3.0128,0;-2.8257,4.6771,0;-4.5523,4.2187,0;-7.2763,4.9648,0;-1.735,-.0014,0;.8712,-.9993,0;-.4326,-.2506,0;-.4349,2.7622,0;-1.735,3.509,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0362,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;-4.1333,2.1724,0;-4.7879,2.3127,0;-5.3846,2.9796,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7601,3.9731,0;-6.1732,4.7828,0;-7.7328,4.7609,0;

Duplicates CHEMBL5195057_m2;CHEMBL5222290

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.sdf

Formula	C₂₀H₁₈FN₂O₃
MW	353.37
InChIKey	MFWAXZBYKBHDPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.8529
PSA	53.65
MR	100.411
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.01106
PM7_Total_Energy_ev	-4416.18728
PM7_Electronic_Energy_ev	-31907.24442
PM7_Dipole_Debye	23.53598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-5.385
PM7_COSMO_Area_square_ang	362.72
PM7_COSMO_Volue_cubic_ang	400.64
PM7_Electron_Affinity_ev	5.385
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	6.071
PM7_Global_Hardness_ev	3.0355
PM7_Global_Softness_ev	0.3294350189425136
PM7_Chemical_Potential_ev	-8.4205
PM7_Electronigativity_ev	8.4205
PM7_Back_Donation_Energy_ev	-0.758875
PM7_Electrophilicity_ev	11.679265401087136
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-(2-methylisoquinolin-2-ium-7-yl)phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc2c1cc[n+](c2)C)c3ccc(cc3F)N4C(=O)OC(C4)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc2c(c1)c[n+](cc2)C
InChI	1/C20H18FN2O3/c1-22-7-6-13-2-3-14(8-15(13)10-22)18-5-4-16(9-19(18)21)23-11-17(12-24)26-20(23)25/h2-10,17,24H,11-12H2,1H3/q+1
InChI_3D	1S/C20H18FN2O3/c1-22-7-6-13-2-3-14(8-15(13)10-22)18-5-4-16(9-19(18)21)23-11-17(12-24)26-20(23)25/h2-10,17,24H,11-12H2,1H3/q+1/t17-/m1/s1
AuxInfo	1/0/N:19,1,2,4,3,5,8,6,7,9,17,20,10,12,11,14,18,13,15,16,26,21,22,25,23,24/CRV:22+1/rA:44cCCCCCCCCCCCCCCCCCCCCN+NOOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;s1s5;s6s9d10;s2d6;s3s12;s4d7;s7d13;;;s17;;s18;s8d9s19;s14s16s17;d16;s16s18;s20;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s19;s19;s19;s20;s20;s25;/rC:.8707,-.4993,0;;-.8675,2.5115,0;-1.735,3.009,0;2.6039,-.5053,0;.8707,1.5185,0;-2.6025,1.5063,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;-2.6025,2.5115,0;-1.735,.9986,0;-3.5699,4.0092,0;-4.3828,2.6057,0;-5.0497,3.3509,0;4.3535,1.4968,0;-6.4666,4.3779,0;3.4848,1.0014,0;-3.4678,3.0128,0;-2.8257,4.6771,0;-4.5523,4.2187,0;-7.2763,4.9648,0;-1.735,-.0014,0;.8712,-.9993,0;-.4326,-.2506,0;-.4349,2.7622,0;-1.735,3.509,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0362,1.2576,0;3.9121,-.2597,0;2.614,2.0125,0;-4.1333,2.1724,0;-4.7879,2.3127,0;-5.3846,2.9796,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-6.7601,3.9731,0;-6.1732,4.7828,0;-7.7328,4.7609,0;
Duplicates	CHEMBL5195057_m2;CHEMBL5222290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195057_m2.sdf