CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108081_p7 (8645)

Formula C₂₁H₂₃FN₅O₄S

MW 460.5

InChIKey RNPPZKFAYFQRPP-MIRKTZGDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 0.6293

PSA 131.4

MR 123.36

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.4003

PM7_Total_Energy_ev -5635.04437

PM7_Electronic_Energy_ev -46911.83844

PM7_Dipole_Debye 29.77179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 451.92

PM7_COSMO_Volue_cubic_ang 518.17

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 8.052405638665132

OPENEYE_Name [(3~{S},4~{S})-1-[3-fluoro-6-[(~{E})-3-methoxy-3-oxo-prop-1-enyl]-5-oxo-8-thiazol-2-yl-1,8-naphthyridin-2-yl]-4-methoxy-pyrrolidin-3-yl]-methyl-ammonium

SMILES c1c2c(nc(c1F)N3CC(C(C3)OC)[NH2+]C)n(cc(c2=O)C=CC(=O)OC)c4nccs4

Canonical_SMILES COC(=O)/C=C/c1cn(c2nccs2)c2c(c1=O)cc(c(n2)N1C[C@@H]([C@H](C1)OC)[NH2+]C)F

InChI 1/C21H22FN5O4S/c1-23-15-10-26(11-16(15)30-2)20-14(22)8-13-18(29)12(4-5-17(28)31-3)9-27(19(13)25-20)21-24-6-7-32-21/h4-9,15-16,23H,10-11H2,1-3H3/p+1/fC21H23FN5O4S/h23H/q+1

InChI_3D 1S/C21H22FN5O4S/c1-23-15-10-26(11-16(15)30-2)20-14(22)8-13-18(29)12(4-5-17(28)31-3)9-27(19(13)25-20)21-24-6-7-32-21/h4-9,15-16,23H,10-11H2,1-3H3/p+1/b5-4+/t15-,16-/m0/s1

AuxInfo 1/1/N:19,21,20,12,13,2,3,1,9,15,16,11,4,5,17,18,14,10,6,7,8,31,26,22,23,25,24,28,27,30,29,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;w12;s13;;;s15;s16s17;;;;s2d8;d6s7;s6s8s9;s7s15s16;s17s19;d10;d14;s14s20;s18s21;s5;s3s8;s1;s2;s3;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;/rC:.8707,-.4993,0;2.1183,4.0563,0;3.1183,4.052,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;5.2125,-.017,0;6.0757,-.5219,0;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-4.4676,3.8269,0;6.9502,.9732,0;-4.2947,-.2016,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.5539,3.4207,0;2.5983,-1.5053,0;6.0701,-1.5219,0;6.9445,-.0267,0;-3.6255,.5414,0;-.8653,-.5013,0;3.4292,3.1013,0;.8712,-.9993,0;1.8256,4.4616,0;3.4127,4.4562,0;3.9191,1.2491,0;4.3409,-1.0121,0;5.2153,.483,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;-1.8001,3.1853,0;-2.859,2.1354,0;-4.6707,3.37,0;-4.2645,4.2838,0;-4.9245,4.03,0;7.4502,.9704,0;6.4502,.976,0;6.953,1.4732,0;-4.6662,.133,0;-3.9232,-.5362,0;-4.6294,-.5731,0;-3.757,2.9638,0;-3.3507,3.8776,0;

Duplicates CHEMBL108081_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.sdf

Formula	C₂₁H₂₃FN₅O₄S
MW	460.5
InChIKey	RNPPZKFAYFQRPP-MIRKTZGDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	0.6293
PSA	131.4
MR	123.36
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.4003
PM7_Total_Energy_ev	-5635.04437
PM7_Electronic_Energy_ev	-46911.83844
PM7_Dipole_Debye	29.77179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	451.92
PM7_COSMO_Volue_cubic_ang	518.17
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	8.052405638665132
OPENEYE_Name	[(3~{S},4~{S})-1-[3-fluoro-6-[(~{E})-3-methoxy-3-oxo-prop-1-enyl]-5-oxo-8-thiazol-2-yl-1,8-naphthyridin-2-yl]-4-methoxy-pyrrolidin-3-yl]-methyl-ammonium
SMILES	c1c2c(nc(c1F)N3CC(C(C3)OC)[NH2+]C)n(cc(c2=O)C=CC(=O)OC)c4nccs4
Canonical_SMILES	COC(=O)/C=C/c1cn(c2nccs2)c2c(c1=O)cc(c(n2)N1C[C@@H]([C@H](C1)OC)[NH2+]C)F
InChI	1/C21H22FN5O4S/c1-23-15-10-26(11-16(15)30-2)20-14(22)8-13-18(29)12(4-5-17(28)31-3)9-27(19(13)25-20)21-24-6-7-32-21/h4-9,15-16,23H,10-11H2,1-3H3/p+1/fC21H23FN5O4S/h23H/q+1
InChI_3D	1S/C21H22FN5O4S/c1-23-15-10-26(11-16(15)30-2)20-14(22)8-13-18(29)12(4-5-17(28)31-3)9-27(19(13)25-20)21-24-6-7-32-21/h4-9,15-16,23H,10-11H2,1-3H3/p+1/b5-4+/t15-,16-/m0/s1
AuxInfo	1/1/N:19,21,20,12,13,2,3,1,9,15,16,11,4,5,17,18,14,10,6,7,8,31,26,22,23,25,24,28,27,30,29,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;w12;s13;;;s15;s16s17;;;;s2d8;d6s7;s6s8s9;s7s15s16;s17s19;d10;d14;s14s20;s18s21;s5;s3s8;s1;s2;s3;s9;s12;s13;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s26;/rC:.8707,-.4993,0;2.1183,4.0563,0;3.1183,4.052,0;1.7371,0,0;;1.7414,1.0089,0;0,1.0089,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;5.2125,-.017,0;6.0757,-.5219,0;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-4.4676,3.8269,0;6.9502,.9732,0;-4.2947,-.2016,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.5539,3.4207,0;2.5983,-1.5053,0;6.0701,-1.5219,0;6.9445,-.0267,0;-3.6255,.5414,0;-.8653,-.5013,0;3.4292,3.1013,0;.8712,-.9993,0;1.8256,4.4616,0;3.4127,4.4562,0;3.9191,1.2491,0;4.3409,-1.0121,0;5.2153,.483,0;-.9251,2.998,0;-.4769,2.5021,0;-1.5347,.6639,0;-2.1894,.803,0;-1.8001,3.1853,0;-2.859,2.1354,0;-4.6707,3.37,0;-4.2645,4.2838,0;-4.9245,4.03,0;7.4502,.9704,0;6.4502,.976,0;6.953,1.4732,0;-4.6662,.133,0;-3.9232,-.5362,0;-4.6294,-.5731,0;-3.757,2.9638,0;-3.3507,3.8776,0;
Duplicates	CHEMBL108081_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108081_p7.sdf