CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08615 (8231)

Formula C₁₆H₁₇N₂OS

MW 285.38

InChIKey NOVJJPLRUMZSDK-MFTWZDJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.9595

PSA 56.64

MR 87.15

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.64928

PM7_Total_Energy_ev -3032.44888

PM7_Electronic_Energy_ev -21227.93953

PM7_Dipole_Debye 3.59606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -4.783

PM7_COSMO_Area_square_ang 308.13

PM7_COSMO_Volue_cubic_ang 337.19

PM7_Electron_Affinity_ev 4.783

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 6.183

PM7_Global_Hardness_ev 3.0915

PM7_Global_Softness_ev 0.3234675723758693

PM7_Chemical_Potential_ev -7.8745

PM7_Electronigativity_ev 7.8745

PM7_Back_Donation_Energy_ev -0.772875

PM7_Electrophilicity_ev 10.028748220928351

OPENEYE_Name 2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol

SMILES c1cc(ccc1c2[n+](c3ccc(cc3s2)O)C)N(C)C

Canonical_SMILES Oc1ccc2c(c1)sc(n2C)c1ccc(cc1)N(C)C

InChI 1/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1/fC16H17N2OS/h19H/q+1

InChI_3D 1S/C16H17N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10,19H,1-3H3

AuxInfo 1/1/N:15,16,14,1,2,4,5,6,3,7,8,10,11,9,12,13,18,17,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/CRV:18+1,19-1/rA:37nCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;;;s9d13s14;s10s15s16;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/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;3.0028,-1.2636,0;7.7963,-.3635,0;7.7961,1.3686,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;8.2292,1.1186,0;7.3631,1.6186,0;8.0461,1.8016,0;-1.2998,1.252,0;

Duplicates DB08615

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.sdf

Formula	C₁₆H₁₇N₂OS
MW	285.38
InChIKey	NOVJJPLRUMZSDK-MFTWZDJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.9595
PSA	56.64
MR	87.15
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.64928
PM7_Total_Energy_ev	-3032.44888
PM7_Electronic_Energy_ev	-21227.93953
PM7_Dipole_Debye	3.59606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-4.783
PM7_COSMO_Area_square_ang	308.13
PM7_COSMO_Volue_cubic_ang	337.19
PM7_Electron_Affinity_ev	4.783
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	6.183
PM7_Global_Hardness_ev	3.0915
PM7_Global_Softness_ev	0.3234675723758693
PM7_Chemical_Potential_ev	-7.8745
PM7_Electronigativity_ev	7.8745
PM7_Back_Donation_Energy_ev	-0.772875
PM7_Electrophilicity_ev	10.028748220928351
OPENEYE_Name	2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-ol
SMILES	c1cc(ccc1c2[n+](c3ccc(cc3s2)O)C)N(C)C
Canonical_SMILES	Oc1ccc2c(c1)sc(n2C)c1ccc(cc1)N(C)C
InChI	1/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1/fC16H17N2OS/h19H/q+1
InChI_3D	1S/C16H17N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10,19H,1-3H3
AuxInfo	1/1/N:15,16,14,1,2,4,5,6,3,7,8,10,11,9,12,13,18,17,19,20/E:(1,2)(4,5)(6,7)/F:m/E:m/CRV:18+1,19-1/rA:37nCCCCCCCCCCCCCCCCN+NOSHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;;;;s9d13s14;s10s15s16;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/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;3.0028,-1.2636,0;7.7963,-.3635,0;7.7961,1.3686,0;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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.2292,-.1134,0;7.3633,-.6135,0;8.0463,-.7965,0;8.2292,1.1186,0;7.3631,1.6186,0;8.0461,1.8016,0;-1.2998,1.252,0;
Duplicates	DB08615
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08615.sdf