CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107227_t0 (7691)

Formula C₁₅H₁₀N₄OS

MW 294.33

InChIKey XMFGONLMCDOHHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.2254

PSA 91.55

MR 81.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.79849

PM7_Total_Energy_ev -3191.38467

PM7_Electronic_Energy_ev -21513.40531

PM7_Dipole_Debye 6.65517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 296

PM7_COSMO_Volue_cubic_ang 324.33

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 3.218870362106337

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

SMILES c1cc(cnc1)c2cnn3c2ncc(c3O)c4ccsc4

Canonical_SMILES Oc1c(cnc2n1ncc2c1cccnc1)c1cscc1

InChI 1/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,20H

InChI_3D 1S/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,20H

AuxInfo 1/0/N:1,2,3,4,7,5,13,6,8,9,11,10,14,12,15,16,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHH/rB:d1;;s1;;;d3;;s2d5;s6s9;s3d8;d10;;s11s13;d14;d4s5;d6;s12d13;s12s15s17;s15;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;-1.7807,1.0922,0;3.6222,-3.1708,0;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;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6375,-2.969,0;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;-1.8833,.6028,0;3.7788,-3.6456,0;1.8423,-1.9069,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;

Duplicates CHEMBL107227_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.sdf

Formula	C₁₅H₁₀N₄OS
MW	294.33
InChIKey	XMFGONLMCDOHHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.2254
PSA	91.55
MR	81.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.79849
PM7_Total_Energy_ev	-3191.38467
PM7_Electronic_Energy_ev	-21513.40531
PM7_Dipole_Debye	6.65517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	296
PM7_COSMO_Volue_cubic_ang	324.33
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	3.218870362106337
OPENEYE_Name	3-(3-pyridyl)-6-(3-thienyl)pyrazolo[1,5-a]pyrimidin-7-ol
SMILES	c1cc(cnc1)c2cnn3c2ncc(c3O)c4ccsc4
Canonical_SMILES	Oc1c(cnc2n1ncc2c1cccnc1)c1cscc1
InChI	1/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,20H
InChI_3D	1S/C15H10N4OS/c20-15-13(11-3-5-21-9-11)7-17-14-12(8-18-19(14)15)10-2-1-4-16-6-10/h1-9,20H
AuxInfo	1/0/N:1,2,3,4,7,5,13,6,8,9,11,10,14,12,15,16,18,17,19,20,21/rA:31nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHH/rB:d1;;s1;;;d3;;s2d5;s6s9;s3d8;d10;;s11s13;d14;d4s5;d6;s12d13;s12s15s17;s15;s7s8;s1;s2;s3;s4;s5;s6;s7;s8;s13;s20;/rC:4.2938,-2.4228,0;3.9806,-1.4731,0;-1.7807,1.0922,0;3.6222,-3.1708,0;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;1.736,-.0013,0;;0,1.0058,0;.868,1.5137,0;2.6375,-2.969,0;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;-1.8833,.6028,0;3.7788,-3.6456,0;1.8423,-1.9069,0;3.7858,.5022,0;-2.9479,1.7797,0;-.6032,2.8348,0;-.4327,-.2506,0;.435,2.7637,0;
Duplicates	CHEMBL107227_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107227_t0.sdf