CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105873_t1 (6126)

Formula C₁₆H₁₀FN₃OS

MW 311.33

InChIKey CSYFPGBCIXFAAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.5572

PSA 78.4

MR 84.5197

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.08942

PM7_Total_Energy_ev -3593.83035

PM7_Electronic_Energy_ev -23547.60906

PM7_Dipole_Debye 4.14549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 306.51

PM7_COSMO_Volue_cubic_ang 335.52

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.01435

OPENEYE_Name 3-(3-fluorophenyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1cc(cc(c1)F)c2c[nH]n3c2ncc(c3=O)c4ccsc4

Canonical_SMILES Fc1cccc(c1)c1c[nH]n2c1ncc(c2=O)c1cscc1

InChI 1/C16H10FN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H

InChI_3D 1S/C16H10FN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H

AuxInfo 1/0/N:1,2,3,4,7,5,14,6,8,9,11,12,10,15,13,16,21,18,17,19,20,22/rA:32nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;d6s9;s4d8;d3s5;s10;;s11d14;s15;s6;d13s14;s13s16s17;d16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;3.6222,-3.1708,0;-1.7807,1.0922,0;2.3312,-2.0116,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;2.6375,-2.969,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;1.9694,-3.713,0;-1.9573,2.7044,0;4.7831,-2.5254,0;4.3147,-1.101,0;3.7788,-3.6456,0;-1.8833,.6028,0;1.8423,-1.9069,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;

Duplicates CHEMBL105873_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.sdf

Formula	C₁₆H₁₀FN₃OS
MW	311.33
InChIKey	CSYFPGBCIXFAAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.5572
PSA	78.4
MR	84.5197
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.08942
PM7_Total_Energy_ev	-3593.83035
PM7_Electronic_Energy_ev	-23547.60906
PM7_Dipole_Debye	4.14549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	306.51
PM7_COSMO_Volue_cubic_ang	335.52
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.01435
OPENEYE_Name	3-(3-fluorophenyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1cc(cc(c1)F)c2c[nH]n3c2ncc(c3=O)c4ccsc4
Canonical_SMILES	Fc1cccc(c1)c1c[nH]n2c1ncc(c2=O)c1cscc1
InChI	1/C16H10FN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
InChI_3D	1S/C16H10FN3OS/c17-12-3-1-2-10(6-12)13-8-19-20-15(13)18-7-14(16(20)21)11-4-5-22-9-11/h1-9,19H
AuxInfo	1/0/N:1,2,3,4,7,5,14,6,8,9,11,12,10,15,13,16,21,18,17,19,20,22/rA:32nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;d6s9;s4d8;d3s5;s10;;s11d14;s15;s6;d13s14;s13s16s17;d16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;3.6222,-3.1708,0;-1.7807,1.0922,0;2.3312,-2.0116,0;3.2858,.5022,0;-2.4509,1.8343,0;-.9739,2.4992,0;3.0028,-1.2637,0;2.6938,-.3126,0;-.8675,1.5033,0;2.6375,-2.969,0;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;1.9694,-3.713,0;-1.9573,2.7044,0;4.7831,-2.5254,0;4.3147,-1.101,0;3.7788,-3.6456,0;-1.8833,.6028,0;1.8423,-1.9069,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;2.8483,1.7923,0;
Duplicates	CHEMBL105873_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105873_t1.sdf