CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104604_t0 (4785)

Formula C₂₅H₂₆FN₅O₆

MW 511.51

InChIKey WHKCBVKIROLBDO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.27

logP 3.4306

PSA 131.85

MR 143.452

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.8926

PM7_Total_Energy_ev -6586.49402

PM7_Electronic_Energy_ev -53387.62302

PM7_Dipole_Debye 4.35537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -1.756

PM7_COSMO_Area_square_ang 513.74

PM7_COSMO_Volue_cubic_ang 573.83

PM7_Electron_Affinity_ev 1.756

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 6.412

PM7_Global_Hardness_ev 3.206

PM7_Global_Softness_ev 0.3119151590767311

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.8015

PM7_Electrophilicity_ev 3.8399008109794135

OPENEYE_Name ~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(~{E})-3-(4-nitrophenyl)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)[N+](=O)[O-]

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

InChI 1/C25H26FN5O6/c1-17(32)27-15-21-16-30(25(34)37-21)20-7-8-23(22(26)14-20)28-10-12-29(13-11-28)24(33)9-4-18-2-5-19(6-3-18)31(35)36/h2-9,14,21H,10-13,15-16H2,1H3,(H,27,32)/f/h27H

InChI_3D 1S/C25H27FN5O6/c1-17(32)27-15-21-16-30(25(34)37-21)20-7-8-23(22(26)14-20)28-10-12-29(13-11-28)24(33)9-4-18-2-5-19(6-3-18)31(35)36/h2-9,14,21H,10-13,15-16H2,1H3,(H,27,32)(H,35,36)/b9-4+/t21-/m0/s1

AuxInfo 1/1/N:24,1,2,14,5,6,3,4,15,18,19,20,21,7,25,22,17,8,11,9,23,12,10,16,13,37,29,27,28,26,30,34,33,32,31,35,36/E:(2,3)(5,6)(10,11)(12,13)(35,36)/F:m/E:m/CRV:31.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;s23;s9s13s22;s10s18s19;s16s20s21;s17s25;s11;s30;d13;d16;d17;d30;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;/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;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;5.2065,6.0178,0;5.2065,7.0178,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.0726,5.5178,0;1.3471,-6.0478,0;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;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL104604_t0;CHEMBL104604_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.sdf

Formula	C₂₅H₂₆FN₅O₆
MW	511.51
InChIKey	WHKCBVKIROLBDO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.27
logP	3.4306
PSA	131.85
MR	143.452
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.8926
PM7_Total_Energy_ev	-6586.49402
PM7_Electronic_Energy_ev	-53387.62302
PM7_Dipole_Debye	4.35537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-1.756
PM7_COSMO_Area_square_ang	513.74
PM7_COSMO_Volue_cubic_ang	573.83
PM7_Electron_Affinity_ev	1.756
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	6.412
PM7_Global_Hardness_ev	3.206
PM7_Global_Softness_ev	0.3119151590767311
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.8015
PM7_Electrophilicity_ev	3.8399008109794135
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[4-[(~{E})-3-(4-nitrophenyl)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)[N+](=O)[O-]
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)[N](=O)O
InChI	1/C25H26FN5O6/c1-17(32)27-15-21-16-30(25(34)37-21)20-7-8-23(22(26)14-20)28-10-12-29(13-11-28)24(33)9-4-18-2-5-19(6-3-18)31(35)36/h2-9,14,21H,10-13,15-16H2,1H3,(H,27,32)/f/h27H
InChI_3D	1S/C25H27FN5O6/c1-17(32)27-15-21-16-30(25(34)37-21)20-7-8-23(22(26)14-20)28-10-12-29(13-11-28)24(33)9-4-18-2-5-19(6-3-18)31(35)36/h2-9,14,21H,10-13,15-16H2,1H3,(H,27,32)(H,35,36)/b9-4+/t21-/m0/s1
AuxInfo	1/1/N:24,1,2,14,5,6,3,4,15,18,19,20,21,7,25,22,17,8,11,9,23,12,10,16,13,37,29,27,28,26,30,34,33,32,31,35,36/E:(2,3)(5,6)(10,11)(12,13)(35,36)/F:m/E:m/CRV:31.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;s23;s9s13s22;s10s18s19;s16s20s21;s17s25;s11;s30;d13;d16;d17;d30;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;/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;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;5.2065,6.0178,0;5.2065,7.0178,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.0726,5.5178,0;1.3471,-6.0478,0;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;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL104604_t0;CHEMBL104604_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104604_t0.sdf