CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195395 (2538108)

Formula C₁₂H₁₀N₂S

MW 214.28

InChIKey TZIGQBAZIBGEOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.2152

PSA 56.92

MR 63.4237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.34432

PM7_Total_Energy_ev -2156.63565

PM7_Electronic_Energy_ev -12949.10867

PM7_Dipole_Debye 2.11506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 238

PM7_COSMO_Volue_cubic_ang 250.67

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.603888538890235

OPENEYE_Name 5-benzyl-4~{H}-pyrrolo[2,3-d]thiazole

SMILES c1ccc(cc1)Cc2cc3c([nH]2)ncs3

Canonical_SMILES c1ccc(cc1)Cc1cc2c([nH]1)ncs2

InChI 1/C12H10N2S/c1-2-4-9(5-3-1)6-10-7-11-12(14-10)13-8-15-11/h1-5,7-8,14H,6H2

InChI_3D 1S/C12H10N2S/c1-2-4-9(5-3-1)6-10-7-11-12(14-10)13-8-15-11/h1-5,7-8,14H,6H2

AuxInfo 1/0/N:1,2,3,4,5,12,6,7,8,10,9,11,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d6;d9;s8s10;d7s11;s10s11;s7s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:-4.0104,.0182,0;-3.5089,.8834,0;-3.5168,-.8515,0;-2.5037,.8789,0;-2.5116,-.8561,0;.5915,.8064,0;3.0782,-.0149,0;-2,.0091,0;1.5413,.493,0;;1.5367,-.5071,0;-1,.0045,0;2.4863,-.821,0;.5842,-.8118,0;2.4944,.797,0;-4.5104,.0205,0;-3.7576,1.3172,0;-3.7694,-1.2831,0;-2.253,1.3115,0;-2.2649,-1.291,0;.4392,1.2826,0;3.5782,-.0174,0;-.9977,.5045,0;-1.0023,-.4955,0;.4275,-1.2866,0;

Duplicates CHEMBL5195395

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.sdf

Formula	C₁₂H₁₀N₂S
MW	214.28
InChIKey	TZIGQBAZIBGEOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.2152
PSA	56.92
MR	63.4237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.34432
PM7_Total_Energy_ev	-2156.63565
PM7_Electronic_Energy_ev	-12949.10867
PM7_Dipole_Debye	2.11506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	238
PM7_COSMO_Volue_cubic_ang	250.67
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.603888538890235
OPENEYE_Name	5-benzyl-4~{H}-pyrrolo[2,3-d]thiazole
SMILES	c1ccc(cc1)Cc2cc3c([nH]2)ncs3
Canonical_SMILES	c1ccc(cc1)Cc1cc2c([nH]1)ncs2
InChI	1/C12H10N2S/c1-2-4-9(5-3-1)6-10-7-11-12(14-10)13-8-15-11/h1-5,7-8,14H,6H2
InChI_3D	1S/C12H10N2S/c1-2-4-9(5-3-1)6-10-7-11-12(14-10)13-8-15-11/h1-5,7-8,14H,6H2
AuxInfo	1/0/N:1,2,3,4,5,12,6,7,8,10,9,11,13,14,15/E:(2,3)(4,5)/rA:25nCCCCCCCCCCCCNNSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d6;d9;s8s10;d7s11;s10s11;s7s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;s14;/rC:-4.0104,.0182,0;-3.5089,.8834,0;-3.5168,-.8515,0;-2.5037,.8789,0;-2.5116,-.8561,0;.5915,.8064,0;3.0782,-.0149,0;-2,.0091,0;1.5413,.493,0;;1.5367,-.5071,0;-1,.0045,0;2.4863,-.821,0;.5842,-.8118,0;2.4944,.797,0;-4.5104,.0205,0;-3.7576,1.3172,0;-3.7694,-1.2831,0;-2.253,1.3115,0;-2.2649,-1.291,0;.4392,1.2826,0;3.5782,-.0174,0;-.9977,.5045,0;-1.0023,-.4955,0;.4275,-1.2866,0;
Duplicates	CHEMBL5195395
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195395.sdf