CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194749 (107930)

Formula C₁₃H₉N₃S

MW 239.29

InChIKey ITJUUTBLPGKSOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.2671

PSA 66.91

MR 68.576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.94632

PM7_Total_Energy_ev -2452.15771

PM7_Electronic_Energy_ev -14870.97007

PM7_Dipole_Debye 3.42149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 256.84

PM7_COSMO_Volue_cubic_ang 272.8

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -5.3105

PM7_Electronigativity_ev 5.3105

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.6468912776412776

OPENEYE_Name 2,4-bis(3-pyridyl)thiazole

SMILES c1cc(cnc1)c2csc(n2)c3cccnc3

Canonical_SMILES c1ccc(cn1)c1scc(n1)c1cccnc1

InChI 1/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H

InChI_3D 1S/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:26nCCCCCCCCCCCCCNNNSHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9s10;s11;d5s7;d6s8;s12d13;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-.8675,.4975,0;4.6256,-3.1442,0;;4.2162,-2.2318,0;-.8675,1.5027,0;4.0348,-3.9575,0;.8675,1.5027,0;2.6312,-2.9377,0;2.6475,.4005,0;.8675,.4975,0;3.222,-2.1244,0;1.7328,-.0038,0;2.8166,-1.2103,0;0,2.0104,0;3.0346,-3.8583,0;1.8374,-.9997,0;3.3192,-.3407,0;-1.3001,.2469,0;5.123,-3.1958,0;0,-.5,0;4.5101,-1.8273,0;-1.3012,1.7514,0;4.2395,-4.4136,0;1.3012,1.7514,0;2.1341,-2.8839,0;2.7513,.8896,0;

Duplicates ChEBI194749

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.sdf

Formula	C₁₃H₉N₃S
MW	239.29
InChIKey	ITJUUTBLPGKSOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.2671
PSA	66.91
MR	68.576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.94632
PM7_Total_Energy_ev	-2452.15771
PM7_Electronic_Energy_ev	-14870.97007
PM7_Dipole_Debye	3.42149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	256.84
PM7_COSMO_Volue_cubic_ang	272.8
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-5.3105
PM7_Electronigativity_ev	5.3105
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.6468912776412776
OPENEYE_Name	2,4-bis(3-pyridyl)thiazole
SMILES	c1cc(cnc1)c2csc(n2)c3cccnc3
Canonical_SMILES	c1ccc(cn1)c1scc(n1)c1cccnc1
InChI	1/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H
InChI_3D	1S/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:26nCCCCCCCCCCCCCNNNSHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9s10;s11;d5s7;d6s8;s12d13;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:-.8675,.4975,0;4.6256,-3.1442,0;;4.2162,-2.2318,0;-.8675,1.5027,0;4.0348,-3.9575,0;.8675,1.5027,0;2.6312,-2.9377,0;2.6475,.4005,0;.8675,.4975,0;3.222,-2.1244,0;1.7328,-.0038,0;2.8166,-1.2103,0;0,2.0104,0;3.0346,-3.8583,0;1.8374,-.9997,0;3.3192,-.3407,0;-1.3001,.2469,0;5.123,-3.1958,0;0,-.5,0;4.5101,-1.8273,0;-1.3012,1.7514,0;4.2395,-4.4136,0;1.3012,1.7514,0;2.1341,-2.8839,0;2.7513,.8896,0;
Duplicates	ChEBI194749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194749.sdf