CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187990_m2_p0 (2529930)

Formula C₁₉H₁₉FN₂O₅

MW 374.37

InChIKey TVJMDIJGOCGMAK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.58

logP 2.5299

PSA 113.09

MR 98.373

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.93274

PM7_Total_Energy_ev -4904.65766

PM7_Electronic_Energy_ev -36109.68168

PM7_Dipole_Debye 8.87733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 369.03

PM7_COSMO_Volue_cubic_ang 425.53

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.43

PM7_Global_Hardness_ev 4.215

PM7_Global_Softness_ev 0.2372479240806643

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.05375

PM7_Electrophilicity_ev 2.8528132858837485

OPENEYE_Name (2~{S})-2-amino-3-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]phenyl]propanoic acid

SMILES c1cc(cc(c1)CC(C(=O)O)N)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1cccc(c1)C[C@@H](C(=O)O)N

InChI 1/C19H19FN2O5/c20-16-8-13(22-9-14(10-23)27-19(22)26)4-5-15(16)12-3-1-2-11(6-12)7-17(21)18(24)25/h1-6,8,14,17,23H,7,9-10,21H2,(H,24,25)/f/h24H

InChI_3D 1S/C19H19FN2O5/c20-16-8-13(22-9-14(10-23)27-19(22)26)4-5-15(16)12-3-1-2-11(6-12)7-17(21)18(24)25/h1-6,8,14,17,23H,7,9-10,21H2,(H,24,25)/t14-,17+/m1/s1

AuxInfo 1/1/N:1,4,2,5,3,6,17,7,15,18,10,8,11,16,9,12,19,14,13,27,21,20,26,23,25,22,24/E:(24,25)/F:1,4,2,5,3,6,17,7,15,18,10,8,11,16,9,12,19,14,13,27,21,20,26,25,23,22,24/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;s15;s10;s16;s14s17;s11s13s15;s19;d13;d14;s13s16;s14;s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s18;s18;s19;s21;s21;s25;s26;/rC:3.5398,-4.9656,0;2.9529,-4.1559,0;3.1735,-1.5149,0;4.5393,-4.8587,0;2.5831,-.7077,0;4.3548,-3.1335,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.9519,-3.9421,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;7.0469,-4.7238,0;;-.3065,.9519,0;5.9462,-3.8358,0;-1.1836,2.4662,0;6.9406,-3.7295,0;1.0014,0,0;7.9349,-3.6232,0;2.2646,1.2597,0;7.9612,-5.1289,0;.5007,1.5426,0;6.2389,-5.3131,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.3366,-5.4224,0;2.4557,-4.2091,0;3.6706,-1.4618,0;4.8327,-5.2635,0;2.7863,-.2509,0;4.556,-2.6758,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.9994,-4.333,0;5.8931,-3.3386,0;-1.6163,2.2156,0;-.751,2.7168,0;6.8874,-3.2323,0;8.2295,-4.0271,0;8.1374,-3.166,0;6.2921,-5.8102,0;-2.1848,3.3308,0;

Duplicates CHEMBL5187990_m2_p0;CHEMBL5221786_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.sdf

Formula	C₁₉H₁₉FN₂O₅
MW	374.37
InChIKey	TVJMDIJGOCGMAK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.58
logP	2.5299
PSA	113.09
MR	98.373
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.93274
PM7_Total_Energy_ev	-4904.65766
PM7_Electronic_Energy_ev	-36109.68168
PM7_Dipole_Debye	8.87733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	369.03
PM7_COSMO_Volue_cubic_ang	425.53
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.43
PM7_Global_Hardness_ev	4.215
PM7_Global_Softness_ev	0.2372479240806643
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.05375
PM7_Electrophilicity_ev	2.8528132858837485
OPENEYE_Name	(2~{S})-2-amino-3-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]phenyl]propanoic acid
SMILES	c1cc(cc(c1)CC(C(=O)O)N)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1cccc(c1)C[C@@H](C(=O)O)N
InChI	1/C19H19FN2O5/c20-16-8-13(22-9-14(10-23)27-19(22)26)4-5-15(16)12-3-1-2-11(6-12)7-17(21)18(24)25/h1-6,8,14,17,23H,7,9-10,21H2,(H,24,25)/f/h24H
InChI_3D	1S/C19H19FN2O5/c20-16-8-13(22-9-14(10-23)27-19(22)26)4-5-15(16)12-3-1-2-11(6-12)7-17(21)18(24)25/h1-6,8,14,17,23H,7,9-10,21H2,(H,24,25)/t14-,17+/m1/s1
AuxInfo	1/1/N:1,4,2,5,3,6,17,7,15,18,10,8,11,16,9,12,19,14,13,27,21,20,26,23,25,22,24/E:(24,25)/F:1,4,2,5,3,6,17,7,15,18,10,8,11,16,9,12,19,14,13,27,21,20,26,25,23,22,24/rA:46cCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;s15;s10;s16;s14s17;s11s13s15;s19;d13;d14;s13s16;s14;s18;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s18;s18;s19;s21;s21;s25;s26;/rC:3.5398,-4.9656,0;2.9529,-4.1559,0;3.1735,-1.5149,0;4.5393,-4.8587,0;2.5831,-.7077,0;4.3548,-3.1335,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.9519,-3.9421,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;7.0469,-4.7238,0;;-.3065,.9519,0;5.9462,-3.8358,0;-1.1836,2.4662,0;6.9406,-3.7295,0;1.0014,0,0;7.9349,-3.6232,0;2.2646,1.2597,0;7.9612,-5.1289,0;.5007,1.5426,0;6.2389,-5.3131,0;-1.6848,3.3315,0;1.3595,-3.4583,0;3.3366,-5.4224,0;2.4557,-4.2091,0;3.6706,-1.4618,0;4.8327,-5.2635,0;2.7863,-.2509,0;4.556,-2.6758,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.9994,-4.333,0;5.8931,-3.3386,0;-1.6163,2.2156,0;-.751,2.7168,0;6.8874,-3.2323,0;8.2295,-4.0271,0;8.1374,-3.166,0;6.2921,-5.8102,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5187990_m2_p0;CHEMBL5221786_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p0.sdf