CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04409 (4721)

Formula C₁₀H₅O₉S₃

MW 365.32

InChIKey ZPBSAMLXSQCSOX-MDROCPNFNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.27

logP 3.8223

PSA 188.25

MR 73.5244

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.82612

PM7_Total_Energy_ev -4483.9179

PM7_Electronic_Energy_ev -27510.64781

PM7_Dipole_Debye 1.44338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.324

PM7_LUMO_Energy_ev 7.554

PM7_COSMO_Area_square_ang 295.38

PM7_COSMO_Volue_cubic_ang 325.98

PM7_Electron_Affinity_ev -7.554

PM7_Ionization_Energy_ev 0.324

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev 3.615

PM7_Electronigativity_ev -3.615

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 1.6588252094440212

OPENEYE_Name naphthalene-1,3,6-trisulfonate

SMILES c1cc(cc2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)O)S(=O)(=O)O

InChI 1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3/fC10H5O9S3/q-3

InChI_3D 1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)

AuxInfo 1/1/N:2,1,3,4,5,7,8,9,6,10,11,14,15,12,16,17,13,18,19,20,21,22/E:(11,12,13)(14,15,16)(17,18,19)/F:m/E:m/CRV:20.6,21.6,22.6/rA:27nCCCCCCCCCCO-O-O-OOOOOOSSSHHHHH/rB:d1;;;;s1;s3d4s6;s2d3;s4d5;s5d6;;;;;;;;;;s8s11d14d15;s9s12d16d17;s10s13d18d19;s1;s2;s3;s4;s5;/rC:.8679,-.4978,0;;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7349,2.0007,0;5.2053,2.0084,0;2.6035,-3.2489,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;3.6036,-2.249,0;1.6036,-2.2488,0;-.8675,1.5032,0;4.3394,1.5081,0;2.6036,-2.2489,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.5999,2.0124,0;3.9078,-.2479,0;

Duplicates DB04409

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.sdf

Formula	C₁₀H₅O₉S₃
MW	365.32
InChIKey	ZPBSAMLXSQCSOX-MDROCPNFNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.27
logP	3.8223
PSA	188.25
MR	73.5244
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.82612
PM7_Total_Energy_ev	-4483.9179
PM7_Electronic_Energy_ev	-27510.64781
PM7_Dipole_Debye	1.44338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.324
PM7_LUMO_Energy_ev	7.554
PM7_COSMO_Area_square_ang	295.38
PM7_COSMO_Volue_cubic_ang	325.98
PM7_Electron_Affinity_ev	-7.554
PM7_Ionization_Energy_ev	0.324
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	3.615
PM7_Electronigativity_ev	-3.615
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	1.6588252094440212
OPENEYE_Name	naphthalene-1,3,6-trisulfonate
SMILES	c1cc(cc2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)c1ccc2c(c1)cc(cc2S(=O)(=O)O)S(=O)(=O)O
InChI	1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3/fC10H5O9S3/q-3
InChI_3D	1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
AuxInfo	1/1/N:2,1,3,4,5,7,8,9,6,10,11,14,15,12,16,17,13,18,19,20,21,22/E:(11,12,13)(14,15,16)(17,18,19)/F:m/E:m/CRV:20.6,21.6,22.6/rA:27nCCCCCCCCCCO-O-O-OOOOOOSSSHHHHH/rB:d1;;;;s1;s3d4s6;s2d3;s4d5;s5d6;;;;;;;;;;s8s11d14d15;s9s12d16d17;s10s13d18d19;s1;s2;s3;s4;s5;/rC:.8679,-.4978,0;;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4735,1.0079,0;2.6038,-.4989,0;-1.7349,2.0007,0;5.2053,2.0084,0;2.6035,-3.2489,0;-1.365,.6357,0;-.37,2.3707,0;3.8392,2.374,0;4.8396,.6422,0;3.6036,-2.249,0;1.6036,-2.2488,0;-.8675,1.5032,0;4.3394,1.5081,0;2.6036,-2.2489,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.5999,2.0124,0;3.9078,-.2479,0;
Duplicates	DB04409
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04409.sdf