CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03132 (3408)

Formula C₁₀H₁₁NO₃S₃

MW 289.38

InChIKey XBNHRNFODJOFRU-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.7471

PSA 129.18

MR 71.4908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.63773

PM7_Total_Energy_ev -2979.0905

PM7_Electronic_Energy_ev -17156.92637

PM7_Dipole_Debye 4.49893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 284.63

PM7_COSMO_Volue_cubic_ang 303.44

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 3.2534990536483486

OPENEYE_Name 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid

SMILES c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)CCCSc1nc2c(s1)cccc2

InChI 1/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)

AuxInfo 1/1/N:1,2,8,3,4,9,10,5,6,7,11,12,13,14,16,15,17/E:(12,13,14)/F:1,2,8,3,4,9,10,5,6,7,11,14,12,13,16,15,17/E:(13,14)/CRV:17.6/rA:28nCCCCCCCCCCNOOOSSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s5d7;;;;s6s7;s7s9;s10d12d13s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.2857,2.2345,0;4.7857,1.3684,0;5.7856,3.1005,0;2.6938,-.3125,0;5.4195,4.4665,0;7.1517,3.4666,0;6.7855,4.8326,0;2.6938,1.3169,0;4.2858,.5024,0;6.2856,3.9666,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.3526,3.3505,0;6.2187,2.8505,0;6.5355,5.2656,0;

Duplicates DB03132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.sdf

Formula	C₁₀H₁₁NO₃S₃
MW	289.38
InChIKey	XBNHRNFODJOFRU-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.7471
PSA	129.18
MR	71.4908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.63773
PM7_Total_Energy_ev	-2979.0905
PM7_Electronic_Energy_ev	-17156.92637
PM7_Dipole_Debye	4.49893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	284.63
PM7_COSMO_Volue_cubic_ang	303.44
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	3.2534990536483486
OPENEYE_Name	3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
SMILES	c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)CCCSc1nc2c(s1)cccc2
InChI	1/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
AuxInfo	1/1/N:1,2,8,3,4,9,10,5,6,7,11,12,13,14,16,15,17/E:(12,13,14)/F:1,2,8,3,4,9,10,5,6,7,11,14,12,13,16,15,17/E:(13,14)/CRV:17.6/rA:28nCCCCCCCCCCNOOOSSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s5d7;;;;s6s7;s7s9;s10d12d13s14;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.2857,2.2345,0;4.7857,1.3684,0;5.7856,3.1005,0;2.6938,-.3125,0;5.4195,4.4665,0;7.1517,3.4666,0;6.7855,4.8326,0;2.6938,1.3169,0;4.2858,.5024,0;6.2856,3.9666,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.8527,2.4844,0;5.7187,1.9845,0;5.2188,1.1184,0;4.3527,1.6184,0;5.3526,3.3505,0;6.2187,2.8505,0;6.5355,5.2656,0;
Duplicates	DB03132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03132.sdf