CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4734 (1910)

Formula C₁₆H₁₇N₃O₄S₂

MW 379.45

InChIKey LPZDTQCWCMPFND-UCMAGDEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 4.276

PSA 138.03

MR 98.3265

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.57981

PM7_Total_Energy_ev -4287.71654

PM7_Electronic_Energy_ev -33284.07055

PM7_Dipole_Debye 5.74404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 348.2

PM7_COSMO_Volue_cubic_ang 412.94

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 2.9270186111472003

OPENEYE_Name [5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate

SMILES c1cc(cnc1)Cc2c(c(c(c3c2nc(s3)NC)C)OS(=O)(=O)O)C

Canonical_SMILES CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)OS(=O)(=O)O)C

InChI 1/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)/f/h17,20H

InChI_3D 1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)

AuxInfo 1/1/N:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,20,21,22,23,24,25/E:(20,21,22)/F:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,22,20,21,23,24,25/E:(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s7;s8;;s5s6;d3s4;s9d12;s12s15;;;;s10;s11s12;d20d21s22s23;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s22;/rC:1.7359,-3.9995,0;1.732,-2.9995,0;.8658,-4.503,0;-.0031,-3.0012,0;.867,-2.4978,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;.8675,-1.4978,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;-1.5181,1.8763,0;2.6938,1.3169,0;-2.3827,1.3738,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;.3675,-1.4975,0;1.3675,-1.4981,0;4.5358,.0694,0;-3.2457,.3712,0;

Duplicates ChEBI4734

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.sdf

Formula	C₁₆H₁₇N₃O₄S₂
MW	379.45
InChIKey	LPZDTQCWCMPFND-UCMAGDEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	4.276
PSA	138.03
MR	98.3265
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.57981
PM7_Total_Energy_ev	-4287.71654
PM7_Electronic_Energy_ev	-33284.07055
PM7_Dipole_Debye	5.74404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	348.2
PM7_COSMO_Volue_cubic_ang	412.94
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	2.9270186111472003
OPENEYE_Name	[5,7-dimethyl-2-(methylamino)-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate
SMILES	c1cc(cnc1)Cc2c(c(c(c3c2nc(s3)NC)C)OS(=O)(=O)O)C
Canonical_SMILES	CNc1sc2c(n1)c(Cc1cccnc1)c(c(c2C)OS(=O)(=O)O)C
InChI	1/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)/f/h17,20H
InChI_3D	1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)
AuxInfo	1/1/N:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,20,21,22,23,24,25/E:(20,21,22)/F:13,14,15,1,2,3,16,4,7,8,5,6,9,10,11,12,19,17,18,22,20,21,23,24,25/E:(21,22)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;s6;s7d8;s8d9;;s7;s8;;s5s6;d3s4;s9d12;s12s15;;;;s10;s11s12;d20d21s22s23;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;s22;/rC:1.7359,-3.9995,0;1.732,-2.9995,0;.8658,-4.503,0;-.0031,-3.0012,0;.867,-2.4978,0;.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;-1.5143,-.8772,0;.868,2.5138,0;4.7857,1.3684,0;.8675,-1.4978,0;-.0081,-4.0063,0;2.6938,-.3125,0;4.2858,.5024,0;-1.8801,.5092,0;-2.8852,2.2383,0;-3.2472,.8712,0;-1.5181,1.8763,0;2.6938,1.3169,0;-2.3827,1.3738,0;2.1695,-4.2485,0;2.1648,-2.7491,0;.8677,-5.003,0;-.4356,-2.7503,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;.3675,-1.4975,0;1.3675,-1.4981,0;4.5358,.0694,0;-3.2457,.3712,0;
Duplicates	ChEBI4734
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4734.sdf