CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107228_t1 (7694)

Formula C₁₇H₁₃N₃OS

MW 307.37

InChIKey BZRBRUWLBXBWDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

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 3.8

logP 3.7265

PSA 78.4

MR 89.5277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.089

PM7_Total_Energy_ev -3291.77681

PM7_Electronic_Energy_ev -23250.39235

PM7_Dipole_Debye 2.85121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 318.27

PM7_COSMO_Volue_cubic_ang 348.16

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.6705

PM7_Electronigativity_ev 4.6705

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.919765794405033

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

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

Canonical_SMILES Cc1cccc(c1)c1c[nH]n2c1ncc(c2=O)c1cscc1

InChI 1/C17H13N3OS/c1-11-3-2-4-12(7-11)14-9-19-20-16(14)18-8-15(17(20)21)13-5-6-22-10-13/h2-10,19H,1H3

InChI_3D 1S/C17H13N3OS/c1-11-3-2-4-12(7-11)14-9-19-20-16(14)18-8-15(17(20)21)13-5-6-22-10-13/h2-10,19H,1H3

AuxInfo 1/0/N:17,1,3,2,4,7,5,14,6,8,12,9,11,10,15,13,16,19,18,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;d6s9;s4d8;d3s5;s10;;s11d14;s15;s12;s6;d13s14;s13s16s18;d16;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s18;/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;1.9694,-3.713,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-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;2.3415,-4.0471,0;1.5974,-3.379,0;1.6354,-4.0851,0;2.8483,1.7923,0;

Duplicates CHEMBL107228_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.sdf

Formula	C₁₇H₁₃N₃OS
MW	307.37
InChIKey	BZRBRUWLBXBWDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
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	3.8
logP	3.7265
PSA	78.4
MR	89.5277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.089
PM7_Total_Energy_ev	-3291.77681
PM7_Electronic_Energy_ev	-23250.39235
PM7_Dipole_Debye	2.85121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	318.27
PM7_COSMO_Volue_cubic_ang	348.16
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.6705
PM7_Electronigativity_ev	4.6705
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.919765794405033
OPENEYE_Name	3-(m-tolyl)-6-(3-thienyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
SMILES	c1cc(cc(c1)C)c2c[nH]n3c2ncc(c3=O)c4ccsc4
Canonical_SMILES	Cc1cccc(c1)c1c[nH]n2c1ncc(c2=O)c1cscc1
InChI	1/C17H13N3OS/c1-11-3-2-4-12(7-11)14-9-19-20-16(14)18-8-15(17(20)21)13-5-6-22-10-13/h2-10,19H,1H3
InChI_3D	1S/C17H13N3OS/c1-11-3-2-4-12(7-11)14-9-19-20-16(14)18-8-15(17(20)21)13-5-6-22-10-13/h2-10,19H,1H3
AuxInfo	1/0/N:17,1,3,2,4,7,5,14,6,8,12,9,11,10,15,13,16,19,18,20,21,22/rA:35nCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;s2d5;d6s9;s4d8;d3s5;s10;;s11d14;s15;s12;s6;d13s14;s13s16s18;d16;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s17;s18;/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;1.9694,-3.713,0;2.6938,1.3168,0;.868,-.4979,0;1.736,1.0058,0;.868,2.5137,0;-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;2.3415,-4.0471,0;1.5974,-3.379,0;1.6354,-4.0851,0;2.8483,1.7923,0;
Duplicates	CHEMBL107228_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107228_t1.sdf