CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108941_p0 (9570)

Formula C₁₈H₁₈FN₅O₃S

MW 403.43

InChIKey PNZPBTUHPQUVRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.6727

PSA 117.59

MR 106.5

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.06938

PM7_Total_Energy_ev -4910.19502

PM7_Electronic_Energy_ev -38660.44518

PM7_Dipole_Debye 8.74425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 385.62

PM7_COSMO_Volue_cubic_ang 448.7

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -5.098

PM7_Electronigativity_ev 5.098

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 3.589724309392265

OPENEYE_Name 6-fluoro-7-[(3~{S},4~{S})-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-thiazol-2-yl-1,8-naphthyridine-3-carbaldehyde

SMILES c1c2c(nc(c1F)N3CC(C(C3)OC)NC)n(cc(c2=O)C=O)c4nccs4

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

InChI 1/C18H18FN5O3S/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/h3-6,9,13-14,20H,7-8H2,1-2H3

InChI_3D 1S/C18H18FN5O3S/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/h3-6,9,13-14,20H,7-8H2,1-2H3/t13-,14-/m0/s1

AuxInfo 1/0/N:17,18,2,3,1,9,13,14,12,11,4,5,15,16,10,6,7,8,27,23,19,20,22,21,25,24,26,28/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;;;s13;s14s15;;;s2d8;d6s7;s6s8s9;s7s13s14;s15s17;d10;d12;s16s18;s5;s3s8;s1;s2;s3;s9;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;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;4.3437,-.5122,0;-1.781,1.0985,0;-.9774,2.5049,0;-2.4553,1.8368,0;-1.9585,2.7064,0;-4.1788,2.0086,0;-1.1247,5.3269,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2675,2.4202,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.4279,4.374,0;-.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;4.7781,-.2646,0;-2.184,.8025,0;-1.5297,.6662,0;-.4774,2.5077,0;-.9282,3.0025,0;-2.7876,1.4631,0;-2.4163,2.9073,0;-3.973,1.5529,0;-4.3847,2.4643,0;-4.6345,1.8028,0;-1.6011,5.4785,0;-.6482,5.1753,0;-.973,5.8034,0;-3.2179,2.9178,0;

Duplicates CHEMBL108941_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.sdf

Formula	C₁₈H₁₈FN₅O₃S
MW	403.43
InChIKey	PNZPBTUHPQUVRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.6727
PSA	117.59
MR	106.5
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.06938
PM7_Total_Energy_ev	-4910.19502
PM7_Electronic_Energy_ev	-38660.44518
PM7_Dipole_Debye	8.74425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	385.62
PM7_COSMO_Volue_cubic_ang	448.7
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-5.098
PM7_Electronigativity_ev	5.098
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	3.589724309392265
OPENEYE_Name	6-fluoro-7-[(3~{S},4~{S})-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-thiazol-2-yl-1,8-naphthyridine-3-carbaldehyde
SMILES	c1c2c(nc(c1F)N3CC(C(C3)OC)NC)n(cc(c2=O)C=O)c4nccs4
Canonical_SMILES	CN[C@H]1CN(C[C@@H]1OC)c1nc2n(cc(c(=O)c2cc1F)C=O)c1nccs1
InChI	1/C18H18FN5O3S/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/h3-6,9,13-14,20H,7-8H2,1-2H3
InChI_3D	1S/C18H18FN5O3S/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/h3-6,9,13-14,20H,7-8H2,1-2H3/t13-,14-/m0/s1
AuxInfo	1/0/N:17,18,2,3,1,9,13,14,12,11,4,5,15,16,10,6,7,8,27,23,19,20,22,21,25,24,26,28/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;;;s13;s14s15;;;s2d8;d6s7;s6s8s9;s7s13s14;s15s17;d10;d12;s16s18;s5;s3s8;s1;s2;s3;s9;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;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;4.3437,-.5122,0;-1.781,1.0985,0;-.9774,2.5049,0;-2.4553,1.8368,0;-1.9585,2.7064,0;-4.1788,2.0086,0;-1.1247,5.3269,0;1.8074,3.1044,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-3.2675,2.4202,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.4279,4.374,0;-.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;4.7781,-.2646,0;-2.184,.8025,0;-1.5297,.6662,0;-.4774,2.5077,0;-.9282,3.0025,0;-2.7876,1.4631,0;-2.4163,2.9073,0;-3.973,1.5529,0;-4.3847,2.4643,0;-4.6345,1.8028,0;-1.6011,5.4785,0;-.6482,5.1753,0;-.973,5.8034,0;-3.2179,2.9178,0;
Duplicates	CHEMBL108941_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108941_p0.sdf