CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109114_t0 (9764)

Formula C₁₆H₁₀FN₃OS

MW 311.33

InChIKey XTEBIIOUWKXMCJ-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 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.9695

PSA 78.66

MR 83.717

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.04031

PM7_Total_Energy_ev -3593.868

PM7_Electronic_Energy_ev -23436.22702

PM7_Dipole_Debye 5.57346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 307.64

PM7_COSMO_Volue_cubic_ang 338.47

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 3.1879030375338577

OPENEYE_Name 3-(4-fluorophenyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol

SMILES c1cc(ccc1c2cnn3c2ncc(c3O)c4ccsc4)F

Canonical_SMILES Fc1ccc(cc1)c1cnn2c1ncc(c2O)c1cscc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,7,14,6,8,9,11,12,10,15,13,16,21,18,17,19,20,22/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s6s9;s5d8;s3d4;d10;;s11s14;d15;d6;s13d14;s13s16s17;s16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s20;/rC:3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.7807,1.0922,0;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;3.6239,-3.1757,0;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;3.9329,-4.1268,0;-1.9573,2.7044,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-1.8833,.6028,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;

Duplicates CHEMBL109114_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.sdf

Formula	C₁₆H₁₀FN₃OS
MW	311.33
InChIKey	XTEBIIOUWKXMCJ-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	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.9695
PSA	78.66
MR	83.717
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.04031
PM7_Total_Energy_ev	-3593.868
PM7_Electronic_Energy_ev	-23436.22702
PM7_Dipole_Debye	5.57346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	307.64
PM7_COSMO_Volue_cubic_ang	338.47
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	3.1879030375338577
OPENEYE_Name	3-(4-fluorophenyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol
SMILES	c1cc(ccc1c2cnn3c2ncc(c3O)c4ccsc4)F
Canonical_SMILES	Fc1ccc(cc1)c1cnn2c1ncc(c2O)c1cscc1
InChI	1/C16H10FN3OS/c17-12-3-1-10(2-4-12)13-8-19-20-15(13)18-7-14(16(20)21)11-5-6-22-9-11/h1-9,21H
InChI_3D	1S/C16H10FN3OS/c17-12-3-1-10(2-4-12)13-8-19-20-15(13)18-7-14(16(20)21)11-5-6-22-9-11/h1-9,21H
AuxInfo	1/0/N:1,2,3,4,5,7,14,6,8,9,11,12,10,15,13,16,21,18,17,19,20,22/E:(1,2)(3,4)/rA:32nCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHH/rB:;d1;s2;;;d5;;s1d2;s6s9;s5d8;s3d4;d10;;s11s14;d15;d6;s13d14;s13s16s17;s16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s20;/rC:3.9815,-1.4688,0;2.3314,-2.0049,0;4.2921,-2.4248,0;2.642,-2.9609,0;-1.7807,1.0922,0;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;3.6239,-3.1757,0;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;3.9329,-4.1268,0;-1.9573,2.7044,0;4.3156,-1.0968,0;1.8425,-1.9002,0;4.7815,-2.5274,0;2.3063,-3.3314,0;-1.8833,.6028,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;
Duplicates	CHEMBL109114_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t0.sdf