CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107942_p0 (8500)

Formula C₁₉H₂₀FN₅O₃S

MW 417.46

InChIKey IHRQCENGZINONM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

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 0.78

logP 2.0628

PSA 117.59

MR 111.307

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.25416

PM7_Total_Energy_ev -5060.79974

PM7_Electronic_Energy_ev -41009.69815

PM7_Dipole_Debye 6.35279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.365

PM7_COSMO_Area_square_ang 402.07

PM7_COSMO_Volue_cubic_ang 468.02

PM7_Electron_Affinity_ev 1.365

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.4680831758034025

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

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

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

InChI 1/C19H20FN5O3S/c1-10(26)12-7-25(19-22-4-5-29-19)17-11(16(12)27)6-13(20)18(23-17)24-8-14(21-2)15(9-24)28-3/h4-7,14-15,21H,8-9H2,1-3H3

InChI_3D 1S/C19H20FN5O3S/c1-10(26)12-7-25(19-22-4-5-29-19)17-11(16(12)27)6-13(20)18(23-17)24-8-14(21-2)15(9-24)28-3/h4-7,14-15,21H,8-9H2,1-3H3/t14-,15-/m0/s1

AuxInfo 1/0/N:17,18,19,2,3,1,9,13,14,12,4,11,5,15,16,10,6,7,8,28,24,20,21,23,22,26,25,27,29/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;;;s13;s14s15;s12;;;s2d8;d6s7;s6s8s9;s7s13s14;s15s18;d10;d12;s16s19;s5;s3s8;s1;s2;s3;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/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;4.3381,-1.5121,0;-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;5.2125,-.017,0;-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;-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;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;-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 CHEMBL107942_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.sdf

Formula	C₁₉H₂₀FN₅O₃S
MW	417.46
InChIKey	IHRQCENGZINONM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
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	0.78
logP	2.0628
PSA	117.59
MR	111.307
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.25416
PM7_Total_Energy_ev	-5060.79974
PM7_Electronic_Energy_ev	-41009.69815
PM7_Dipole_Debye	6.35279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.365
PM7_COSMO_Area_square_ang	402.07
PM7_COSMO_Volue_cubic_ang	468.02
PM7_Electron_Affinity_ev	1.365
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.4680831758034025
OPENEYE_Name	3-acetyl-6-fluoro-7-[(3~{S},4~{S})-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-thiazol-2-yl-1,8-naphthyridin-4-one
SMILES	c1c2c(nc(c1F)N3CC(C(C3)OC)NC)n(cc(c2=O)C(=O)C)c4nccs4
Canonical_SMILES	CN[C@H]1CN(C[C@@H]1OC)c1nc2n(cc(c(=O)c2cc1F)C(=O)C)c1nccs1
InChI	1/C19H20FN5O3S/c1-10(26)12-7-25(19-22-4-5-29-19)17-11(16(12)27)6-13(20)18(23-17)24-8-14(21-2)15(9-24)28-3/h4-7,14-15,21H,8-9H2,1-3H3
InChI_3D	1S/C19H20FN5O3S/c1-10(26)12-7-25(19-22-4-5-29-19)17-11(16(12)27)6-13(20)18(23-17)24-8-14(21-2)15(9-24)28-3/h4-7,14-15,21H,8-9H2,1-3H3/t14-,15-/m0/s1
AuxInfo	1/0/N:17,18,19,2,3,1,9,13,14,12,4,11,5,15,16,10,6,7,8,28,24,20,21,23,22,26,25,27,29/rA:49cCCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s4;d5;;;s4;d9s10;s11;;;s13;s14s15;s12;;;s2d8;d6s7;s6s8s9;s7s13s14;s15s18;d10;d12;s16s19;s5;s3s8;s1;s2;s3;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/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;4.3381,-1.5121,0;-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;5.2125,-.017,0;-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;-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;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;-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	CHEMBL107942_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p0.sdf