CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106315 (6640)

Formula C₃₀H₃₅FN₄O₆

MW 566.63

InChIKey KEQSBJFXWYXZMR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 4.0593

PSA 108.49

MR 161.871

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.32583

PM7_Total_Energy_ev -7139.54127

PM7_Electronic_Energy_ev -62578.43852

PM7_Dipole_Debye 7.10971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 587.66

PM7_COSMO_Volue_cubic_ang 668.57

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 2.5524708526287117

OPENEYE_Name [4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]phenyl] 2,2-dimethylpropanoate

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

Canonical_SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OC(=O)C(C)(C)C

InChI 1/C30H35FN4O6/c1-20(36)32-18-24-19-35(29(39)41-24)22-8-11-26(25(31)17-22)33-13-15-34(16-14-33)27(37)12-7-21-5-9-23(10-6-21)40-28(38)30(2,3)4/h5-12,17,24H,13-16,18-19H2,1-4H3,(H,32,36)/f/h32H

InChI_3D 1S/C30H35FN4O6/c1-20(36)32-18-24-19-35(29(39)41-24)22-8-11-26(25(31)17-22)33-13-15-34(16-14-33)27(37)12-7-21-5-9-23(10-6-21)40-28(38)30(2,3)4/h5-12,17,24H,13-16,18-19H2,1-4H3,(H,32,36)/b12-7+/t24-/m0/s1

AuxInfo 1/1/N:25,26,27,28,1,2,14,3,5,6,4,15,19,20,21,22,7,29,23,17,8,9,11,24,12,10,16,18,13,30,41,34,32,33,31,37,36,38,35,40,39/E:(2,3,4)(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;;s19;s20;;s23;s17;;;;s24;s18s26s27s28;s9s13s23;s10s19s20;s16s21s22;s17s29;d13;d16;d17;d18;s13s24;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:3.464,4.0101,0;2.5965,5.5126,0;-.0047,-2.9977,0;-.0046,-1.9976,0;4.3346,4.5127,0;3.4671,6.0152,0;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;6.0726,5.5178,0;;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;7.4386,5.1518,0;6.4386,6.8838,0;7.8046,6.5178,0;.5178,-7.7804,0;6.9386,6.0178,0;.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;6.0726,4.5178,0;1.3471,-6.0478,0;5.2065,6.0178,0;2.6069,-1.5002,0;3.4633,3.5101,0;2.1632,5.762,0;-.4384,-3.2464,0;-.4372,-1.747,0;4.7669,4.2614,0;3.4656,6.5152,0;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;7.0056,4.9018,0;7.8716,5.4018,0;7.6886,4.7188,0;6.8716,7.1338,0;6.0056,6.6338,0;6.1886,7.3168,0;8.0546,6.0848,0;7.5546,6.9508,0;8.2376,6.7678,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL106315

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.sdf

Formula	C₃₀H₃₅FN₄O₆
MW	566.63
InChIKey	KEQSBJFXWYXZMR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	4.0593
PSA	108.49
MR	161.871
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.32583
PM7_Total_Energy_ev	-7139.54127
PM7_Electronic_Energy_ev	-62578.43852
PM7_Dipole_Debye	7.10971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	587.66
PM7_COSMO_Volue_cubic_ang	668.57
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	2.5524708526287117
OPENEYE_Name	[4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OC(=O)C(C)(C)C
Canonical_SMILES	CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OC(=O)C(C)(C)C
InChI	1/C30H35FN4O6/c1-20(36)32-18-24-19-35(29(39)41-24)22-8-11-26(25(31)17-22)33-13-15-34(16-14-33)27(37)12-7-21-5-9-23(10-6-21)40-28(38)30(2,3)4/h5-12,17,24H,13-16,18-19H2,1-4H3,(H,32,36)/f/h32H
InChI_3D	1S/C30H35FN4O6/c1-20(36)32-18-24-19-35(29(39)41-24)22-8-11-26(25(31)17-22)33-13-15-34(16-14-33)27(37)12-7-21-5-9-23(10-6-21)40-28(38)30(2,3)4/h5-12,17,24H,13-16,18-19H2,1-4H3,(H,32,36)/b12-7+/t24-/m0/s1
AuxInfo	1/1/N:25,26,27,28,1,2,14,3,5,6,4,15,19,20,21,22,7,29,23,17,8,9,11,24,12,10,16,18,13,30,41,34,32,33,31,37,36,38,35,40,39/E:(2,3,4)(5,6)(9,10)(13,14)(15,16)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;;s19;s20;;s23;s17;;;;s24;s18s26s27s28;s9s13s23;s10s19s20;s16s21s22;s17s29;d13;d16;d17;d18;s13s24;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:3.464,4.0101,0;2.5965,5.5126,0;-.0047,-2.9977,0;-.0046,-1.9976,0;4.3346,4.5127,0;3.4671,6.0152,0;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;6.0726,5.5178,0;;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;7.4386,5.1518,0;6.4386,6.8838,0;7.8046,6.5178,0;.5178,-7.7804,0;6.9386,6.0178,0;.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;6.0726,4.5178,0;1.3471,-6.0478,0;5.2065,6.0178,0;2.6069,-1.5002,0;3.4633,3.5101,0;2.1632,5.762,0;-.4384,-3.2464,0;-.4372,-1.747,0;4.7669,4.2614,0;3.4656,6.5152,0;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;7.0056,4.9018,0;7.8716,5.4018,0;7.6886,4.7188,0;6.8716,7.1338,0;6.0056,6.6338,0;6.1886,7.3168,0;8.0546,6.0848,0;7.5546,6.9508,0;8.2376,6.7678,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL106315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106315.sdf