CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111275_p0 (12266)

Formula C₁₈H₂₀FN₅O₃S

MW 405.45

InChIKey CRTWIEKQBNDZPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.3525

PSA 120.75

MR 107.241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.43523

PM7_Total_Energy_ev -4937.7205

PM7_Electronic_Energy_ev -39480.76801

PM7_Dipole_Debye 7.13404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 391.96

PM7_COSMO_Volue_cubic_ang 455.5

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.3710572945019055

OPENEYE_Name 6-fluoro-3-(hydroxymethyl)-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)CO)c4nccs4

Canonical_SMILES CN[C@H]1CN(C[C@@H]1OC)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

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/t13-,14-/m0/s1

AuxInfo 1/0/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/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;-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;4.3437,-.5122,0;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;5.2069,-1.017,0;-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;-3.973,1.5529,0;-4.3847,2.4643,0;-4.6345,1.8028,0;-1.6011,5.4785,0;-.6482,5.1753,0;-.973,5.8034,0;4.5961,-.0806,0;4.0913,-.9438,0;-3.2179,2.9178,0;5.6413,-.7694,0;

Duplicates CHEMBL111275_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.sdf

Formula	C₁₈H₂₀FN₅O₃S
MW	405.45
InChIKey	CRTWIEKQBNDZPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.3525
PSA	120.75
MR	107.241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.43523
PM7_Total_Energy_ev	-4937.7205
PM7_Electronic_Energy_ev	-39480.76801
PM7_Dipole_Debye	7.13404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	391.96
PM7_COSMO_Volue_cubic_ang	455.5
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.3710572945019055
OPENEYE_Name	6-fluoro-3-(hydroxymethyl)-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)CO)c4nccs4
Canonical_SMILES	CN[C@H]1CN(C[C@@H]1OC)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
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/t13-,14-/m0/s1
AuxInfo	1/0/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/rA:48cCCCCCCCCCCCCCCCCCCNNNNNOOOFSHHHHHHHHHHHHHHHHHHHH/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;/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;-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;4.3437,-.5122,0;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;5.2069,-1.017,0;-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;-3.973,1.5529,0;-4.3847,2.4643,0;-4.6345,1.8028,0;-1.6011,5.4785,0;-.6482,5.1753,0;-.973,5.8034,0;4.5961,-.0806,0;4.0913,-.9438,0;-3.2179,2.9178,0;5.6413,-.7694,0;
Duplicates	CHEMBL111275_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111275_p0.sdf