CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111275_p7 (12267)

Formula C₁₈H₂₁FN₅O₃S

MW 406.46

InChIKey CRTWIEKQBNDZPQ-BTNFSADCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP -0.0646

PSA 125.33

MR 108.498

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.53322

PM7_Total_Energy_ev -4944.6709

PM7_Electronic_Energy_ev -39906.35851

PM7_Dipole_Debye 22.04974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.829

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 392.43

PM7_COSMO_Volue_cubic_ang 456.68

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 10.829

PM7_Energy_Gap_ev 6.884

PM7_Global_Hardness_ev 3.442

PM7_Global_Softness_ev 0.2905287623474724

PM7_Chemical_Potential_ev -7.387

PM7_Electronigativity_ev 7.387

PM7_Back_Donation_Energy_ev -0.8605

PM7_Electrophilicity_ev 7.926753195816386

OPENEYE_Name [(3~{S},4~{S})-1-[3-fluoro-6-(hydroxymethyl)-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)CO)c4nccs4

Canonical_SMILES CO[C@H]1CN(C[C@@H]1[NH2+]C)c1nc2n(cc(c(=O)c2cc1F)CO)c1nccs1

InChI 1/C18H20FN5O3S/c1-20-13-7-23(8-14(13)27-2)17-12(19)5-11-15(26)10(9-25)6-24(16(11)22-17)18-21-3-4-28-18/h3-6,13-14,20,25H,7-9H2,1-2H3/p+1/fC18H21FN5O3S/h20H/q+1

InChI_3D 1S/C18H20FN5O3S/c1-20-13-7-23(8-14(13)27-2)17-12(19)5-11-15(26)10(9-25)6-24(16(11)22-17)18-21-3-4-28-18/h3-6,13-14,20,25H,7-9H2,1-2H3/p+1/t13-,14-/m0/s1

AuxInfo 1/1/N:16,17,2,3,1,9,12,13,18,11,4,5,14,15,10,6,7,8,27,23,19,20,22,21,25,24,26,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;;;s12;s13s14;;;s11;s2d8;d6s7;s6s8s9;s7s12s13;s14s16;d10;s18;s15s17;s5;s3s8;s1;s2;s3;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s25;s23;/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;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-4.4676,3.8269,0;-4.2947,-.2016,0;4.3437,-.5122,0;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;5.2069,-1.017,0;-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;-.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;-4.6662,.133,0;-3.9232,-.5362,0;-4.6294,-.5731,0;4.5961,-.0806,0;4.0913,-.9438,0;-3.757,2.9638,0;5.6413,-.7694,0;-3.3507,3.8776,0;

Duplicates CHEMBL111275_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.sdf

Formula	C₁₈H₂₁FN₅O₃S
MW	406.46
InChIKey	CRTWIEKQBNDZPQ-BTNFSADCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	-0.0646
PSA	125.33
MR	108.498
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.53322
PM7_Total_Energy_ev	-4944.6709
PM7_Electronic_Energy_ev	-39906.35851
PM7_Dipole_Debye	22.04974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.829
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	392.43
PM7_COSMO_Volue_cubic_ang	456.68
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	10.829
PM7_Energy_Gap_ev	6.884
PM7_Global_Hardness_ev	3.442
PM7_Global_Softness_ev	0.2905287623474724
PM7_Chemical_Potential_ev	-7.387
PM7_Electronigativity_ev	7.387
PM7_Back_Donation_Energy_ev	-0.8605
PM7_Electrophilicity_ev	7.926753195816386
OPENEYE_Name	[(3~{S},4~{S})-1-[3-fluoro-6-(hydroxymethyl)-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)CO)c4nccs4
Canonical_SMILES	CO[C@H]1CN(C[C@@H]1[NH2+]C)c1nc2n(cc(c(=O)c2cc1F)CO)c1nccs1
InChI	1/C18H20FN5O3S/c1-20-13-7-23(8-14(13)27-2)17-12(19)5-11-15(26)10(9-25)6-24(16(11)22-17)18-21-3-4-28-18/h3-6,13-14,20,25H,7-9H2,1-2H3/p+1/fC18H21FN5O3S/h20H/q+1
InChI_3D	1S/C18H20FN5O3S/c1-20-13-7-23(8-14(13)27-2)17-12(19)5-11-15(26)10(9-25)6-24(16(11)22-17)18-21-3-4-28-18/h3-6,13-14,20,25H,7-9H2,1-2H3/p+1/t13-,14-/m0/s1
AuxInfo	1/1/N:16,17,2,3,1,9,12,13,18,11,4,5,14,15,10,6,7,8,27,23,19,20,22,21,25,24,26,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;;;s12;s13s14;;;s11;s2d8;d6s7;s6s8s9;s7s12s13;s14s16;d10;s18;s15s17;s5;s3s8;s1;s2;s3;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s25;s23;/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;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;-4.4676,3.8269,0;-4.2947,-.2016,0;4.3437,-.5122,0;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;5.2069,-1.017,0;-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;-.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;-4.6662,.133,0;-3.9232,-.5362,0;-4.6294,-.5731,0;4.5961,-.0806,0;4.0913,-.9438,0;-3.757,2.9638,0;5.6413,-.7694,0;-3.3507,3.8776,0;
Duplicates	CHEMBL111275_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p7.sdf