CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101544 (1633)

Formula C₉H₆N₄S

MW 202.23

InChIKey DJUPCZRMXNBXKZ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.22638

PSA 89.84

MR 54.1677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.70877

PM7_Total_Energy_ev -2106.08465

PM7_Electronic_Energy_ev -11166.03854

PM7_Dipole_Debye 7.00614

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 223.98

PM7_COSMO_Volue_cubic_ang 227.61

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.5896566614522225

OPENEYE_Name 2-(2-pyridylamino)thiazole-5-carbonitrile

SMILES C(#N)c1cnc(s1)Nc2ccccn2

Canonical_SMILES N#Cc1cnc(s1)Nc1ccccn1

InChI 1/C9H6N4S/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8/h1-4,6H,(H,11,12,13)/f/h13H

InChI_3D 1S/C9H6N4S/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8/h1-4,6H,(H,11,12,13)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13,14/F:m/rA:20nCCCCCCCCCNNNNSHHHHHH/rB:;d2;s2;s3;;s1d6;d4;;t1;d5s8;s6d9;s8s9;s7s9;s2;s3;s4;s5;s6;s13;/rC:2.8297,5.3479,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.2409,4.5439,0;2.2409,4.5397,0;.8675,1.5027,0;1.7379,3.0001,0;3.4185,6.1562,0;0,2.0104,0;.9299,3.592,0;1.735,2.0001,0;2.5517,3.5889,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9482,4.9493,0;2.1673,1.7489,0;

Duplicates CHEMBL101544

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.sdf

Formula	C₉H₆N₄S
MW	202.23
InChIKey	DJUPCZRMXNBXKZ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.22638
PSA	89.84
MR	54.1677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.70877
PM7_Total_Energy_ev	-2106.08465
PM7_Electronic_Energy_ev	-11166.03854
PM7_Dipole_Debye	7.00614
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	223.98
PM7_COSMO_Volue_cubic_ang	227.61
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.5896566614522225
OPENEYE_Name	2-(2-pyridylamino)thiazole-5-carbonitrile
SMILES	C(#N)c1cnc(s1)Nc2ccccn2
Canonical_SMILES	N#Cc1cnc(s1)Nc1ccccn1
InChI	1/C9H6N4S/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8/h1-4,6H,(H,11,12,13)/f/h13H
InChI_3D	1S/C9H6N4S/c10-5-7-6-12-9(14-7)13-8-3-1-2-4-11-8/h1-4,6H,(H,11,12,13)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12,13,14/F:m/rA:20nCCCCCCCCCNNNNSHHHHHH/rB:;d2;s2;s3;;s1d6;d4;;t1;d5s8;s6d9;s8s9;s7s9;s2;s3;s4;s5;s6;s13;/rC:2.8297,5.3479,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;1.2409,4.5439,0;2.2409,4.5397,0;.8675,1.5027,0;1.7379,3.0001,0;3.4185,6.1562,0;0,2.0104,0;.9299,3.592,0;1.735,2.0001,0;2.5517,3.5889,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.9482,4.9493,0;2.1673,1.7489,0;
Duplicates	CHEMBL101544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101544.sdf