CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107447_t0 (7945)

Formula C₁₇H₁₃N₃O₂S

MW 323.37

InChIKey JCJJDNOHBGPHAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.839

PSA 87.89

MR 90.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.39168

PM7_Total_Energy_ev -3586.5154

PM7_Electronic_Energy_ev -25294.30997

PM7_Dipole_Debye 3.22742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 329.73

PM7_COSMO_Volue_cubic_ang 363.31

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.818

PM7_Electronigativity_ev 4.818

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.0233295128939828

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

SMILES c1cc(cc(c1)OC)c2cnn3c2ncc(c3O)c4ccsc4

Canonical_SMILES COc1cccc(c1)c1cnn2c1ncc(c2O)c1cscc1

InChI 1/C17H13N3O2S/c1-22-13-4-2-3-11(7-13)14-9-19-20-16(14)18-8-15(17(20)21)12-5-6-23-10-12/h2-10,21H,1H3

InChI_3D 1S/C17H13N3O2S/c1-22-13-4-2-3-11(7-13)14-9-19-20-16(14)18-8-15(17(20)21)12-5-6-23-10-12/h2-10,21H,1H3

AuxInfo 1/0/N:17,1,2,3,4,7,5,14,6,8,9,11,12,10,15,13,16,19,18,20,21,22,23/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s6s9;s4d8;d3s5;d10;;s11s14;d15;;d6;s13d14;s13s16s18;s16;s12s17;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s21;/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;2.2798,-4.6637,0;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;1.8045,-4.8188,0;2.7551,-4.5085,0;2.4349,-5.139,0;.435,2.7637,0;

Duplicates CHEMBL107447_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.sdf

Formula	C₁₇H₁₃N₃O₂S
MW	323.37
InChIKey	JCJJDNOHBGPHAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.839
PSA	87.89
MR	90.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.39168
PM7_Total_Energy_ev	-3586.5154
PM7_Electronic_Energy_ev	-25294.30997
PM7_Dipole_Debye	3.22742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	329.73
PM7_COSMO_Volue_cubic_ang	363.31
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.818
PM7_Electronigativity_ev	4.818
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.0233295128939828
OPENEYE_Name	3-(3-methoxyphenyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol
SMILES	c1cc(cc(c1)OC)c2cnn3c2ncc(c3O)c4ccsc4
Canonical_SMILES	COc1cccc(c1)c1cnn2c1ncc(c2O)c1cscc1
InChI	1/C17H13N3O2S/c1-22-13-4-2-3-11(7-13)14-9-19-20-16(14)18-8-15(17(20)21)12-5-6-23-10-12/h2-10,21H,1H3
InChI_3D	1S/C17H13N3O2S/c1-22-13-4-2-3-11(7-13)14-9-19-20-16(14)18-8-15(17(20)21)12-5-6-23-10-12/h2-10,21H,1H3
AuxInfo	1/0/N:17,1,2,3,4,7,5,14,6,8,9,11,12,10,15,13,16,19,18,20,21,22,23/rA:36nCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;s6s9;s4d8;d3s5;d10;;s11s14;d15;;d6;s13d14;s13s16s18;s16;s12s17;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s21;/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;2.2798,-4.6637,0;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;1.8045,-4.8188,0;2.7551,-4.5085,0;2.4349,-5.139,0;.435,2.7637,0;
Duplicates	CHEMBL107447_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107447_t0.sdf