CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198504 (2541424)

Formula C₁₆H₁₆FN₃O₄

MW 333.32

InChIKey DFOMWCJSLRGJGH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.8516

PSA 82.11

MR 93.0435

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.12659

PM7_Total_Energy_ev -4385.04376

PM7_Electronic_Energy_ev -29122.18049

PM7_Dipole_Debye 2.72021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.142

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 346.8

PM7_COSMO_Volue_cubic_ang 372.81

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 9.142

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.9612693575452473

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

SMILES C(#CCN1C(=O)NCC1)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCN1CCNC1=O

InChI 1/C16H16FN3O4/c17-14-8-12(20-9-13(10-21)24-16(20)23)4-3-11(14)2-1-6-19-7-5-18-15(19)22/h3-4,8,13,21H,5-7,9-10H2,(H,18,22)/f/h18H

InChI_3D 1S/C16H16FN3O4/c17-14-8-12(20-9-13(10-21)24-16(20)23)4-3-11(14)2-1-6-19-7-5-18-15(19)22/h3-4,8,13,21H,5-7,9-10H2,(H,18,22)/t13-/m1/s1

AuxInfo 1/1/N:2,1,3,4,11,15,12,5,13,16,6,7,14,8,9,10,24,17,19,18,23,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;s13;s2;s14;s9s11;s7s10s13;s9s12s15;d9;d10;s10s14;s16;s8;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s23;/rC:.4961,4.5426,0;.4976,3.5426,0;1.3658,6.044,0;1.3643,7.044,0;-.3708,7.0464,0;.4946,5.5426,0;.5005,7.5477,0;-.3781,6.0413,0;1.3131,.9519,0;1.316,9.1332,0;;-.3065,.9519,0;-.3058,9.1377,0;.0074,10.0875,0;.4992,2.5426,0;.1909,11.8278,0;1.0014,0,0;.5033,8.5477,0;.5007,1.5426,0;2.2646,1.2597,0;2.2661,8.8213,0;1.0076,10.0892,0;.2958,12.8223,0;-1.2449,5.5425,0;1.7988,5.794,0;1.7977,7.2934,0;-.8027,7.2983,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.5569,8.7054,0;-.7618,9.3427,0;-.4814,10.1926,0;.9992,2.5434,0;-.0008,2.5418,0;-.3063,11.8802,0;.6881,11.7754,0;1.2948,-.4048,0;-.1087,13.1163,0;

Duplicates CHEMBL5198504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.sdf

Formula	C₁₆H₁₆FN₃O₄
MW	333.32
InChIKey	DFOMWCJSLRGJGH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.8516
PSA	82.11
MR	93.0435
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.12659
PM7_Total_Energy_ev	-4385.04376
PM7_Electronic_Energy_ev	-29122.18049
PM7_Dipole_Debye	2.72021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.142
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	346.8
PM7_COSMO_Volue_cubic_ang	372.81
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	9.142
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.9612693575452473
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[3-(2-oxoimidazolidin-1-yl)prop-1-ynyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	C(#CCN1C(=O)NCC1)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)C#CCN1CCNC1=O
InChI	1/C16H16FN3O4/c17-14-8-12(20-9-13(10-21)24-16(20)23)4-3-11(14)2-1-6-19-7-5-18-15(19)22/h3-4,8,13,21H,5-7,9-10H2,(H,18,22)/f/h18H
InChI_3D	1S/C16H16FN3O4/c17-14-8-12(20-9-13(10-21)24-16(20)23)4-3-11(14)2-1-6-19-7-5-18-15(19)22/h3-4,8,13,21H,5-7,9-10H2,(H,18,22)/t13-/m1/s1
AuxInfo	1/1/N:2,1,3,4,11,15,12,5,13,16,6,7,14,8,9,10,24,17,19,18,23,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;s11;;s13;s2;s14;s9s11;s7s10s13;s9s12s15;d9;d10;s10s14;s16;s8;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s23;/rC:.4961,4.5426,0;.4976,3.5426,0;1.3658,6.044,0;1.3643,7.044,0;-.3708,7.0464,0;.4946,5.5426,0;.5005,7.5477,0;-.3781,6.0413,0;1.3131,.9519,0;1.316,9.1332,0;;-.3065,.9519,0;-.3058,9.1377,0;.0074,10.0875,0;.4992,2.5426,0;.1909,11.8278,0;1.0014,0,0;.5033,8.5477,0;.5007,1.5426,0;2.2646,1.2597,0;2.2661,8.8213,0;1.0076,10.0892,0;.2958,12.8223,0;-1.2449,5.5425,0;1.7988,5.794,0;1.7977,7.2934,0;-.8027,7.2983,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;-.5569,8.7054,0;-.7618,9.3427,0;-.4814,10.1926,0;.9992,2.5434,0;-.0008,2.5418,0;-.3063,11.8802,0;.6881,11.7754,0;1.2948,-.4048,0;-.1087,13.1163,0;
Duplicates	CHEMBL5198504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198504.sdf