CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109610_t0 (10337)

Formula C₁₄H₁₀N₂O₂S₂

MW 302.37

InChIKey LLIQPZZJZQYJNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 4.9114

PSA 116.09

MR 83.0695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.37458

PM7_Total_Energy_ev -3167.54593

PM7_Electronic_Energy_ev -19464.01305

PM7_Dipole_Debye 6.82614

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 306.52

PM7_COSMO_Volue_cubic_ang 328.68

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 3.607995736743938

OPENEYE_Name 2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)SCc3ccc(cc3)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)CSc1nc2c(s1)cccc2

InChI 1/C14H10N2O2S2/c17-16(18)11-7-5-10(6-8-11)9-19-14-15-12-3-1-2-4-13(12)20-14/h1-8H,9H2

InChI_3D 1S/C14H11N2O2S2/c17-16(18)11-7-5-10(6-8-11)9-19-14-15-12-3-1-2-4-13(12)20-14/h1-8H,9H2,(H,17,18)

AuxInfo 1/0/N:1,2,5,8,3,4,6,7,14,9,11,10,12,13,15,16,17,18,20,19/E:(5,6)(7,8)(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OSSHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s10d13;s11;s16;d16;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;0,1.0058,0;4.7831,3.099,0;6.2857,2.2316,0;.868,-.4978,0;5.2857,3.9696,0;6.7883,3.1022,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;6.2908,3.9756,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7907,4.8416,0;6.2907,5.7076,0;7.7907,4.8417,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2831,3.0983,0;6.5351,1.7983,0;.8677,-.9978,0;5.0344,4.4019,0;7.2883,3.1007,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;

Duplicates CHEMBL109610_t0;CHEMBL109610_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.sdf

Formula	C₁₄H₁₀N₂O₂S₂
MW	302.37
InChIKey	LLIQPZZJZQYJNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	4.9114
PSA	116.09
MR	83.0695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.37458
PM7_Total_Energy_ev	-3167.54593
PM7_Electronic_Energy_ev	-19464.01305
PM7_Dipole_Debye	6.82614
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	306.52
PM7_COSMO_Volue_cubic_ang	328.68
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	3.607995736743938
OPENEYE_Name	2-[(4-nitrophenyl)methylsulfanyl]-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)SCc3ccc(cc3)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)CSc1nc2c(s1)cccc2
InChI	1/C14H10N2O2S2/c17-16(18)11-7-5-10(6-8-11)9-19-14-15-12-3-1-2-4-13(12)20-14/h1-8H,9H2
InChI_3D	1S/C14H11N2O2S2/c17-16(18)11-7-5-10(6-8-11)9-19-14-15-12-3-1-2-4-13(12)20-14/h1-8H,9H2,(H,17,18)
AuxInfo	1/0/N:1,2,5,8,3,4,6,7,14,9,11,10,12,13,15,16,17,18,20,19/E:(5,6)(7,8)(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OSSHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;s10d13;s11;s16;d16;s12s13;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;/rC:;0,1.0058,0;4.7831,3.099,0;6.2857,2.2316,0;.868,-.4978,0;5.2857,3.9696,0;6.7883,3.1022,0;.868,1.5138,0;5.2857,2.2345,0;1.736,-.0012,0;6.2908,3.9756,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;6.7907,4.8416,0;6.2907,5.7076,0;7.7907,4.8417,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;4.2831,3.0983,0;6.5351,1.7983,0;.8677,-.9978,0;5.0344,4.4019,0;7.2883,3.1007,0;.868,2.0138,0;5.2188,1.1184,0;4.3527,1.6184,0;
Duplicates	CHEMBL109610_t0;CHEMBL109610_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109610_t0.sdf