CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107074 (7515)

Formula C₂₅H₂₈FN₅O₄

MW 481.53

InChIKey HFCZPJGTYZVVMK-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.2712

PSA 108.21

MR 140.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.61902

PM7_Total_Energy_ev -6026.08433

PM7_Electronic_Energy_ev -49508.20015

PM7_Dipole_Debye 8.15694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 499.09

PM7_COSMO_Volue_cubic_ang 557.38

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.159

PM7_Electronigativity_ev 4.159

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.2670093053735254

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

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

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)N

InChI 1/C25H28FN5O4/c1-17(32)28-15-21-16-31(25(34)35-21)20-7-8-23(22(26)14-20)29-10-12-30(13-11-29)24(33)9-4-18-2-5-19(27)6-3-18/h2-9,14,21H,10-13,15-16,27H2,1H3,(H,28,32)/f/h28H

InChI_3D 1S/C25H28FN5O4/c1-17(32)28-15-21-16-31(25(34)35-21)20-7-8-23(22(26)14-20)29-10-12-30(13-11-29)24(33)9-4-18-2-5-19(27)6-3-18/h2-9,14,21H,10-13,15-16,27H2,1H3,(H,28,32)/b9-4+/t21-/m0/s1

AuxInfo 1/1/N:24,1,2,14,5,6,3,4,15,18,19,20,21,7,25,22,17,8,11,9,23,12,10,16,13,35,29,30,27,28,26,33,32,31,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;s23;s9s13s22;s10s18s19;s16s20s21;s11;s17s25;d13;d16;d17;s13s23;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;s29;s29;s30;/rC:-.8617,5.5126,0;-1.7292,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;-1.7323,6.0152,0;-2.5998,4.5127,0;1.7305,-3.0027,0;-.8647,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;-2.6057,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;.0014,4.0126,0;.0014,3.0126,0;.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;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;-3.4717,6.0178,0;.6154,-8.7757,0;2.6148,-4.7891,0;1.7334,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;2.6069,-1.5002,0;-.4284,5.762,0;-1.7285,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;-1.7308,6.5152,0;-3.032,4.2614,0;2.162,-3.2553,0;.4344,4.2626,0;-.4316,2.7626,0;-.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;.0201,-7.8293,0;1.0154,-7.7316,0;-3.4717,6.5178,0;-3.9047,5.7678,0;1.0707,-8.9822,0;

Duplicates CHEMBL107074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.sdf

Formula	C₂₅H₂₈FN₅O₄
MW	481.53
InChIKey	HFCZPJGTYZVVMK-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.2712
PSA	108.21
MR	140.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.61902
PM7_Total_Energy_ev	-6026.08433
PM7_Electronic_Energy_ev	-49508.20015
PM7_Dipole_Debye	8.15694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	499.09
PM7_COSMO_Volue_cubic_ang	557.38
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.159
PM7_Electronigativity_ev	4.159
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.2670093053735254
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[4-[(~{E})-3-(4-aminophenyl)prop-2-enoyl]piperazin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)N
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)N
InChI	1/C25H28FN5O4/c1-17(32)28-15-21-16-31(25(34)35-21)20-7-8-23(22(26)14-20)29-10-12-30(13-11-29)24(33)9-4-18-2-5-19(27)6-3-18/h2-9,14,21H,10-13,15-16,27H2,1H3,(H,28,32)/f/h28H
InChI_3D	1S/C25H28FN5O4/c1-17(32)28-15-21-16-31(25(34)35-21)20-7-8-23(22(26)14-20)29-10-12-30(13-11-29)24(33)9-4-18-2-5-19(27)6-3-18/h2-9,14,21H,10-13,15-16,27H2,1H3,(H,28,32)/b9-4+/t21-/m0/s1
AuxInfo	1/1/N:24,1,2,14,5,6,3,4,15,18,19,20,21,7,25,22,17,8,11,9,23,12,10,16,13,35,29,30,27,28,26,33,32,31,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;s23;s9s13s22;s10s18s19;s16s20s21;s11;s17s25;d13;d16;d17;s13s23;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;s29;s29;s30;/rC:-.8617,5.5126,0;-1.7292,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;-1.7323,6.0152,0;-2.5998,4.5127,0;1.7305,-3.0027,0;-.8647,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;-2.6057,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;.0014,4.0126,0;.0014,3.0126,0;.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;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;-3.4717,6.0178,0;.6154,-8.7757,0;2.6148,-4.7891,0;1.7334,3.0126,0;-1.1084,-8.9448,0;1.3471,-6.0478,0;2.6069,-1.5002,0;-.4284,5.762,0;-1.7285,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;-1.7308,6.5152,0;-3.032,4.2614,0;2.162,-3.2553,0;.4344,4.2626,0;-.4316,2.7626,0;-.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;.0201,-7.8293,0;1.0154,-7.7316,0;-3.4717,6.5178,0;-3.9047,5.7678,0;1.0707,-8.9822,0;
Duplicates	CHEMBL107074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107074.sdf