CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104168_t0 (4310)

Formula C₂₆H₂₇FN₄O₅S

MW 526.58

InChIKey XJJMTNQGNNBJSJ-YLHGWYNBNA-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 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.94

logP 3.6577

PSA 122.71

MR 150.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.24019

PM7_Total_Energy_ev -6419.4024

PM7_Electronic_Energy_ev -53457.21931

PM7_Dipole_Debye 9.55974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.948

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 525.15

PM7_COSMO_Volue_cubic_ang 586.95

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 7.948

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 3.0206749156767856

OPENEYE_Name (1~{Z})-~{N}-[[(5~{R})-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]ethanimidothioic acid

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

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

InChI 1/C26H27FN4O5S/c1-17(37)28-14-20-15-31(26(33)36-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(32)7-3-18-2-6-23-24(12-18)35-16-34-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,37)/f/h37H

InChI_3D 1S/C26H27FN4O5S/c1-17(37)28-14-20-15-31(26(33)36-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(32)7-3-18-2-6-23-24(12-18)35-16-34-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,37)/b7-3+/t20-/m0/s1

AuxInfo 1/1/N:25,1,14,2,3,4,15,18,19,20,21,5,6,26,22,23,17,7,8,24,12,9,10,11,16,13,36,27,29,30,28,32,31,33,34,35,37/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;;s22;s17;s24;w17s26;s8s13s22;s9s18s19;s16s20s21;d13;d16;s10s23;s11s23;s13s24;s12;s17;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;s37;/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;1.5261,-9.1887,0;;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;1.6237,-10.184,0;.5178,-7.7804,0;.6154,-8.7757,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;2.6148,-4.7891,0;.0014,3.0126,0;5.2951,5.8256,0;5.2928,4.1962,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.3392,-8.6066,0;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;1.1261,-10.2328,0;2.1213,-10.1352,0;1.6725,-10.6816,0;.0201,-7.8293,0;1.0154,-7.7316,0;2.2903,-8.109,0;

Duplicates CHEMBL104168_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.sdf

Formula	C₂₆H₂₇FN₄O₅S
MW	526.58
InChIKey	XJJMTNQGNNBJSJ-YLHGWYNBNA-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	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.94
logP	3.6577
PSA	122.71
MR	150.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.24019
PM7_Total_Energy_ev	-6419.4024
PM7_Electronic_Energy_ev	-53457.21931
PM7_Dipole_Debye	9.55974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.948
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	525.15
PM7_COSMO_Volue_cubic_ang	586.95
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	7.948
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	3.0206749156767856
OPENEYE_Name	(1~{Z})-~{N}-[[(5~{R})-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]ethanimidothioic acid
SMILES	c1cc2c(cc1C=CC(=O)N3CCN(CC3)c4ccc(cc4F)N5C(=O)OC(C5)CN=C(C)S)OCO2
Canonical_SMILES	C/C(=N/C[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2)/S
InChI	1/C26H27FN4O5S/c1-17(37)28-14-20-15-31(26(33)36-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(32)7-3-18-2-6-23-24(12-18)35-16-34-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,37)/f/h37H
InChI_3D	1S/C26H27FN4O5S/c1-17(37)28-14-20-15-31(26(33)36-20)19-4-5-22(21(27)13-19)29-8-10-30(11-9-29)25(32)7-3-18-2-6-23-24(12-18)35-16-34-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,28,37)/b7-3+/t20-/m0/s1
AuxInfo	1/1/N:25,1,14,2,3,4,15,18,19,20,21,5,6,26,22,23,17,7,8,24,12,9,10,11,16,13,36,27,29,30,28,32,31,33,34,35,37/E:(8,9)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2d6;s3;s4;s5d10;s6d9;;s7;w14;s15;;;;s18;s19;;;s22;s17;s24;w17s26;s8s13s22;s9s18s19;s16s20s21;d13;d16;s10s23;s11s23;s13s24;s12;s17;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;s37;/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;1.5261,-9.1887,0;;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;1.6237,-10.184,0;.5178,-7.7804,0;.6154,-8.7757,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;2.6148,-4.7891,0;.0014,3.0126,0;5.2951,5.8256,0;5.2928,4.1962,0;1.3471,-6.0478,0;2.6069,-1.5002,0;2.3392,-8.6066,0;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;1.1261,-10.2328,0;2.1213,-10.1352,0;1.6725,-10.6816,0;.0201,-7.8293,0;1.0154,-7.7316,0;2.2903,-8.109,0;
Duplicates	CHEMBL104168_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104168_t0.sdf