CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104517 (4700)

Formula C₂₆H₂₉FN₄O₅

MW 496.54

InChIKey QHSTVOKRTSYOED-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.1164

PSA 91.42

MR 142.703

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.0613

PM7_Total_Energy_ev -6271.057

PM7_Electronic_Energy_ev -51729.72669

PM7_Dipole_Debye 7.69385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 514.36

PM7_COSMO_Volue_cubic_ang 574.68

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 2.4234902294251035

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

SMILES c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C

InChI 1/C26H29FN4O5/c1-18(32)28-16-22-17-31(26(34)36-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(35-2)8-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H29FN4O5/c1-18(32)28-16-22-17-31(26(34)36-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(35-2)8-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1

AuxInfo 1/1/N:24,25,1,2,14,3,5,6,4,15,18,19,20,21,7,26,22,17,8,9,11,23,12,10,16,13,36,30,28,29,27,33,32,31,35,34/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;;s23;s9s13s22;s10s18s19;s16s20s21;s17s26;d13;d16;d17;s13s23;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:2.5965,5.5126,0;3.464,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4671,6.0152,0;4.3346,4.5127,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3405,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;5.2065,7.0178,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;5.2065,6.0178,0;2.6069,-1.5002,0;2.1632,5.762,0;3.4633,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4656,6.5152,0;4.7669,4.2614,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;4.7065,7.0178,0;5.7065,7.0178,0;5.2065,7.5178,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL104517

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.sdf

Formula	C₂₆H₂₉FN₄O₅
MW	496.54
InChIKey	QHSTVOKRTSYOED-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.1164
PSA	91.42
MR	142.703
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.0613
PM7_Total_Energy_ev	-6271.057
PM7_Electronic_Energy_ev	-51729.72669
PM7_Dipole_Debye	7.69385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	514.36
PM7_COSMO_Volue_cubic_ang	574.68
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	2.4234902294251035
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)N1CCN(CC1)c1ccc(cc1F)N1C[C@@H](OC1=O)CNC(=O)C
InChI	1/C26H29FN4O5/c1-18(32)28-16-22-17-31(26(34)36-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(35-2)8-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H29FN4O5/c1-18(32)28-16-22-17-31(26(34)36-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(35-2)8-4-19/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1
AuxInfo	1/1/N:24,25,1,2,14,3,5,6,4,15,18,19,20,21,7,26,22,17,8,9,11,23,12,10,16,13,36,30,28,29,27,33,32,31,35,34/E:(3,4)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;;s23;s9s13s22;s10s18s19;s16s20s21;s17s26;d13;d16;d17;s13s23;s11s25;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:2.5965,5.5126,0;3.464,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4671,6.0152,0;4.3346,4.5127,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3405,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;5.2065,7.0178,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;5.2065,6.0178,0;2.6069,-1.5002,0;2.1632,5.762,0;3.4633,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4656,6.5152,0;4.7669,4.2614,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;4.7065,7.0178,0;5.7065,7.0178,0;5.2065,7.5178,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL104517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104517.sdf