CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187990_m2_p7 (2529931)

Formula C₁₉H₁₉FN₂O₅

MW 374.37

InChIKey TVJMDIJGOCGMAK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 1.1128

PSA 114.71

MR 99.6307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.99265

PM7_Total_Energy_ev -4903.85255

PM7_Electronic_Energy_ev -35622.25748

PM7_Dipole_Debye 15.98815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 372.85

PM7_COSMO_Volue_cubic_ang 420.4

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 3.295582213535304

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

SMILES c1cc(cc(c1)CC(C(=O)[O-])[NH3+])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)[NH3+]

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/h21H

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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOOO-OFHHHHHHHHHHHHHHHHHHH/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;s26;s21;/rC:3.5177,-4.9722,0;2.9379,-4.1573,0;1.7651,-2.5356,0;4.5181,-4.8741,0;1.1818,-1.7234,0;4.3488,-3.1474,0;2.5882,-.7072,0;3.3484,-3.2454,0;2.7651,-2.4332,0;4.9387,-3.9612,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;6.8316,-2.7708,0;;-.3065,.9519,0;5.9339,-3.8636,0;-1.1836,2.4662,0;6.9292,-3.766,0;1.0014,0,0;7.9244,-3.6685,0;2.2646,1.2597,0;5.9209,-2.3577,0;.5007,1.5426,0;7.6447,-2.1887,0;-1.6848,3.3315,0;4.1765,-1.4165,0;3.3105,-5.4272,0;2.4403,-4.2061,0;1.5599,-2.9916,0;4.8079,-5.2815,0;.6844,-1.7744,0;4.554,-2.6914,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.9827,-4.3612,0;5.8852,-3.366,0;-1.6163,2.2156,0;-.751,2.7168,0;6.978,-4.2637,0;7.9732,-4.1661,0;7.8756,-3.1709,0;-2.1848,3.3308,0;8.422,-3.6197,0;

Duplicates CHEMBL5187990_m2_p7;CHEMBL5221786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.sdf

Formula	C₁₉H₁₉FN₂O₅
MW	374.37
InChIKey	TVJMDIJGOCGMAK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	1.1128
PSA	114.71
MR	99.6307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.99265
PM7_Total_Energy_ev	-4903.85255
PM7_Electronic_Energy_ev	-35622.25748
PM7_Dipole_Debye	15.98815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	372.85
PM7_COSMO_Volue_cubic_ang	420.4
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	3.295582213535304
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]phenyl]propanoate
SMILES	c1cc(cc(c1)CC(C(=O)[O-])[NH3+])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)[NH3+]
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/h21H
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)/p+1/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:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNN+OOOO-OFHHHHHHHHHHHHHHHHHHH/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;s26;s21;/rC:3.5177,-4.9722,0;2.9379,-4.1573,0;1.7651,-2.5356,0;4.5181,-4.8741,0;1.1818,-1.7234,0;4.3488,-3.1474,0;2.5882,-.7072,0;3.3484,-3.2454,0;2.7651,-2.4332,0;4.9387,-3.9612,0;1.5883,-.8097,0;3.1817,-1.5184,0;1.3131,.9519,0;6.8316,-2.7708,0;;-.3065,.9519,0;5.9339,-3.8636,0;-1.1836,2.4662,0;6.9292,-3.766,0;1.0014,0,0;7.9244,-3.6685,0;2.2646,1.2597,0;5.9209,-2.3577,0;.5007,1.5426,0;7.6447,-2.1887,0;-1.6848,3.3315,0;4.1765,-1.4165,0;3.3105,-5.4272,0;2.4403,-4.2061,0;1.5599,-2.9916,0;4.8079,-5.2815,0;.6844,-1.7744,0;4.554,-2.6914,0;2.7914,-.2504,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;5.9827,-4.3612,0;5.8852,-3.366,0;-1.6163,2.2156,0;-.751,2.7168,0;6.978,-4.2637,0;7.9732,-4.1661,0;7.8756,-3.1709,0;-2.1848,3.3308,0;8.422,-3.6197,0;
Duplicates	CHEMBL5187990_m2_p7;CHEMBL5221786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187990_m2_p7.sdf