CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15161 (12275)

Formula C₁₄H₁₂N₂OS

MW 256.32

InChIKey ZQAQXZBSGZUUNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.7836

PSA 73.39

MR 76.3847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.09362

PM7_Total_Energy_ev -2725.35896

PM7_Electronic_Energy_ev -16980.99479

PM7_Dipole_Debye 4.45818

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 275.31

PM7_COSMO_Volue_cubic_ang 290.62

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 2.7501360054347828

OPENEYE_Name 2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

SMILES c1cc(ccc1c2nc3ccc(cc3s2)O)NC

Canonical_SMILES CNc1ccc(cc1)c1nc2c(s1)cc(cc2)O

InChI 1/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3

InChI_3D 1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3

AuxInfo 1/0/N:14,1,2,4,5,6,3,7,8,10,11,9,12,13,16,15,17,18/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9d13;s10s14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s17;/rC:4.7834,-.3651,0;4.7832,1.3699,0;.868,-.4978,0;5.7886,-.3651,0;5.7884,1.3699,0;;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.7963,-.3635,0;2.6938,-.3125,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5327,-.7978,0;4.5326,1.8025,0;.8677,-.9978,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4327,-.2506,0;.868,2.0138,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;7.5462,.9356,0;-1.2998,1.252,0;

Duplicates DB15161

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.sdf

Formula	C₁₄H₁₂N₂OS
MW	256.32
InChIKey	ZQAQXZBSGZUUNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.7836
PSA	73.39
MR	76.3847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.09362
PM7_Total_Energy_ev	-2725.35896
PM7_Electronic_Energy_ev	-16980.99479
PM7_Dipole_Debye	4.45818
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	275.31
PM7_COSMO_Volue_cubic_ang	290.62
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	2.7501360054347828
OPENEYE_Name	2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILES	c1cc(ccc1c2nc3ccc(cc3s2)O)NC
Canonical_SMILES	CNc1ccc(cc1)c1nc2c(s1)cc(cc2)O
InChI	1/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
InChI_3D	1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3
AuxInfo	1/0/N:14,1,2,4,5,6,3,7,8,10,11,9,12,13,16,15,17,18/E:(2,3)(4,5)/rA:30nCCCCCCCCCCCCCCNNOSHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;s9d13;s10s14;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s16;s17;/rC:4.7834,-.3651,0;4.7832,1.3699,0;.868,-.4978,0;5.7886,-.3651,0;5.7884,1.3699,0;;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.7963,-.3635,0;2.6938,-.3125,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;4.5327,-.7978,0;4.5326,1.8025,0;.8677,-.9978,0;6.0373,-.7988,0;6.0371,1.8037,0;-.4327,-.2506,0;.868,2.0138,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;7.5462,.9356,0;-1.2998,1.252,0;
Duplicates	DB15161
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15161.sdf