CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107440 (7941)

Formula C₂₆H₂₇FN₄O₆

MW 510.52

InChIKey RXTYBIDTJSLCNN-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 2.8365

PSA 100.65

MR 142.274

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.47359

PM7_Total_Energy_ev -6538.70773

PM7_Electronic_Energy_ev -53848.80477

PM7_Dipole_Debye 6.39193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.032

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 510.68

PM7_COSMO_Volue_cubic_ang 572.44

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.032

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.684718387631143

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

SMILES c1cc2c(cc1C=CC(=O)N3CCN(CC3)c4ccc(cc4F)N5C(=O)OC(C5)CNC(=O)C)OCO2

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2

InChI 1/C26H27FN4O6/c1-17(32)28-14-20-15-31(26(34)37-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(33)7-3-18-2-6-23-24(12-18)36-16-35-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H27FN4O6/c1-17(32)28-14-20-15-31(26(34)37-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(33)7-3-18-2-6-23-24(12-18)36-16-35-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,32)/b7-3+/t20-/m0/s1

AuxInfo 1/1/N:25,1,14,2,3,4,15,18,19,20,21,5,6,26,22,23,17,7,8,24,12,9,10,11,16,13,37,30,28,29,27,33,32,31,34,35,36/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;;s22;s17;s24;s8s13s22;s9s18s19;s16s20s21;s17s26;d13;d16;d17;s10s23;s11s23;s13s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s30;/rC:2.6009,5.5184,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4696,6.0251,0;3.4668,4.0135,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3369,5.516,0;4.3354,4.5089,0;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;5.886,5.0102,0;.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;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;5.2951,5.8256,0;5.2928,4.1962,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.1675,5.7677,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4703,6.5251,0;3.4658,3.5135,0;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;6.258,5.3443,0;6.2571,4.6751,0;-.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 CHEMBL107440

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.sdf

Formula	C₂₆H₂₇FN₄O₆
MW	510.52
InChIKey	RXTYBIDTJSLCNN-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	2.8365
PSA	100.65
MR	142.274
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.47359
PM7_Total_Energy_ev	-6538.70773
PM7_Electronic_Energy_ev	-53848.80477
PM7_Dipole_Debye	6.39193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.032
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	510.68
PM7_COSMO_Volue_cubic_ang	572.44
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.032
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.684718387631143
OPENEYE_Name	~{N}-[[(5~{S})-3-[4-[4-[(~{E})-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
SMILES	c1cc2c(cc1C=CC(=O)N3CCN(CC3)c4ccc(cc4F)N5C(=O)OC(C5)CNC(=O)C)OCO2
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChI	1/C26H27FN4O6/c1-17(32)28-14-20-15-31(26(34)37-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(33)7-3-18-2-6-23-24(12-18)36-16-35-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H27FN4O6/c1-17(32)28-14-20-15-31(26(34)37-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(33)7-3-18-2-6-23-24(12-18)36-16-35-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,32)/b7-3+/t20-/m0/s1
AuxInfo	1/1/N:25,1,14,2,3,4,15,18,19,20,21,5,6,26,22,23,17,7,8,24,12,9,10,11,16,13,37,30,28,29,27,33,32,31,34,35,36/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;;s22;s17;s24;s8s13s22;s9s18s19;s16s20s21;s17s26;d13;d16;d17;s10s23;s11s23;s13s24;s12;s1;s2;s3;s4;s5;s6;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s30;/rC:2.6009,5.5184,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4696,6.0251,0;3.4668,4.0135,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3369,5.516,0;4.3354,4.5089,0;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;5.886,5.0102,0;.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;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;5.2951,5.8256,0;5.2928,4.1962,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.1675,5.7677,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4703,6.5251,0;3.4658,3.5135,0;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;6.258,5.3443,0;6.2571,4.6751,0;-.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	CHEMBL107440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107440.sdf