CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107942_p7 (8501)

Formula C₁₉H₂₁FN₅O₃S

MW 418.47

InChIKey IHRQCENGZINONM-IKODRRLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.6457

PSA 122.17

MR 112.565

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.82847

PM7_Total_Energy_ev -5067.60858

PM7_Electronic_Energy_ev -41474.15212

PM7_Dipole_Debye 26.08204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.17

PM7_LUMO_Energy_ev -4.026

PM7_COSMO_Area_square_ang 403.27

PM7_COSMO_Volue_cubic_ang 469.3

PM7_Electron_Affinity_ev 4.026

PM7_Ionization_Energy_ev 11.17

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -7.598

PM7_Electronigativity_ev 7.598

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 8.080851623740202

OPENEYE_Name [(3~{S},4~{S})-1-(6-acetyl-3-fluoro-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(=O)C)c4nccs4

Canonical_SMILES CO[C@H]1CN(C[C@@H]1[NH2+]C)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/p+1/fC19H21FN5O3S/h21H/q+1

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/p+1/t14-,15-/m0/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/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;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;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;4.3381,-1.5121,0;-4.4676,3.8269,0;-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;5.2125,-.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;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;-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;-3.757,2.9638,0;-3.3507,3.8776,0;

Duplicates CHEMBL107942_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.sdf

Formula	C₁₉H₂₁FN₅O₃S
MW	418.47
InChIKey	IHRQCENGZINONM-IKODRRLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.6457
PSA	122.17
MR	112.565
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.82847
PM7_Total_Energy_ev	-5067.60858
PM7_Electronic_Energy_ev	-41474.15212
PM7_Dipole_Debye	26.08204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.17
PM7_LUMO_Energy_ev	-4.026
PM7_COSMO_Area_square_ang	403.27
PM7_COSMO_Volue_cubic_ang	469.3
PM7_Electron_Affinity_ev	4.026
PM7_Ionization_Energy_ev	11.17
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-7.598
PM7_Electronigativity_ev	7.598
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	8.080851623740202
OPENEYE_Name	[(3~{S},4~{S})-1-(6-acetyl-3-fluoro-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(=O)C)c4nccs4
Canonical_SMILES	CO[C@H]1CN(C[C@@H]1[NH2+]C)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/p+1/fC19H21FN5O3S/h21H/q+1
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/p+1/t14-,15-/m0/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNNN+OOOFSHHHHHHHHHHHHHHHHHHHHH/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;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;-.9769,2.5007,0;-1.7848,1.0968,0;-1.9548,2.7098,0;-2.4543,1.8417,0;4.3381,-1.5121,0;-4.4676,3.8269,0;-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;5.2125,-.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;3.8381,-1.5093,0;4.8381,-1.5149,0;4.3353,-2.0121,0;-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;-3.757,2.9638,0;-3.3507,3.8776,0;
Duplicates	CHEMBL107942_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107942_p7.sdf