CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109114_t1 (9765)

Formula C₁₆H₁₀FN₃OS

MW 311.33

InChIKey LMJQLGZUORSDTP-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 58.67136

PM7_Total_Energy_ev -3593.84968

PM7_Electronic_Energy_ev -23411.91634

PM7_Dipole_Debye 3.23245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.509

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 306.58

PM7_COSMO_Volue_cubic_ang 335.91

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.509

PM7_Energy_Gap_ev 7.501

PM7_Global_Hardness_ev 3.7505

PM7_Global_Softness_ev 0.26663111585121985

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.937625

PM7_Electrophilicity_ev 3.018707139048127

OPENEYE_Name 3-(4-fluorophenyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

SMILES c1cc(ccc1c2c[nH]n3c2ncc(c3=O)c4ccsc4)F

Canonical_SMILES Fc1ccc(cc1)c1c[nH]n2c1ncc(c2=O)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/h1-9,19H

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/h1-9,19H

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;d6s9;s5d8;s3d4;s10;;s11d14;s15;s6;d13s14;s13s16s17;d16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/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;2.8483,1.7923,0;

Duplicates CHEMBL109114_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.sdf

Formula	C₁₆H₁₀FN₃OS
MW	311.33
InChIKey	LMJQLGZUORSDTP-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	58.67136
PM7_Total_Energy_ev	-3593.84968
PM7_Electronic_Energy_ev	-23411.91634
PM7_Dipole_Debye	3.23245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.509
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	306.58
PM7_COSMO_Volue_cubic_ang	335.91
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.509
PM7_Energy_Gap_ev	7.501
PM7_Global_Hardness_ev	3.7505
PM7_Global_Softness_ev	0.26663111585121985
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.937625
PM7_Electrophilicity_ev	3.018707139048127
OPENEYE_Name	3-(4-fluorophenyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1cc(ccc1c2c[nH]n3c2ncc(c3=O)c4ccsc4)F
Canonical_SMILES	Fc1ccc(cc1)c1c[nH]n2c1ncc(c2=O)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/h1-9,19H
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/h1-9,19H
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;d6s9;s5d8;s3d4;s10;;s11d14;s15;s6;d13s14;s13s16s17;d16;s12;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;/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;2.8483,1.7923,0;
Duplicates	CHEMBL109114_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109114_t1.sdf