CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13107_p7 (10874)

Formula C₈H₂₀N₂O₆S₄

MW 368.5

InChIKey HJPXZXVKLGEMGP-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.93

logP 0.3062

PSA 231.38

MR 84.7538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.82303

PM7_Total_Energy_ev -4103.17356

PM7_Electronic_Energy_ev -28656.52704

PM7_Dipole_Debye 7.75364

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -2.314

PM7_COSMO_Area_square_ang 314.6

PM7_COSMO_Volue_cubic_ang 376.23

PM7_Electron_Affinity_ev 2.314

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -5.9975

PM7_Electronigativity_ev 5.9975

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 4.882585346816886

OPENEYE_Name (3~{S})-3-azaniumyl-4-[[(2~{S})-2-azaniumyl-4-sulfonato-butyl]disulfanyl]butane-1-sulfonate

SMILES C(CS(=O)(=O)[O-])C(CSSCC(CCS(=O)(=O)[O-])[NH3+])[NH3+]

Canonical_SMILES [NH3+][C@H](CSSC[C@H](CCS(=O)(=O)O)[NH3+])CCS(=O)(=O)O

InChI 1/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/f/h9-10H

InChI_3D 1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/p+2/t7-,8-/m0/s1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,15,13,14,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/CRV:19.6,20.6/rA:40cCCCCCCCCN+N+OOOOO-O-SSSSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4;s7;s8;;;;;;;s3;s4s17;s5d11d12s15;s6d13d14s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-1.866,-5.5,0;-1,-1,0;-1.866,-3.5,0;1,0,0;-1.866,-6.5,0;-1,0,0;-1.866,-4.5,0;-2,0,0;-.866,-4.5,0;2,1,0;2,-1,0;-2.866,-7.5,0;-.866,-7.5,0;3,0,0;-1.866,-8.5,0;-1,-2,0;-1.866,-2.5,0;2,0,0;-1.866,-7.5,0;0,-.5,0;0,.5,0;-1.366,-5.5,0;-2.366,-5.5,0;-1.5,-1,0;-.5,-1,0;-1.366,-3.5,0;-2.366,-3.5,0;1,.5,0;1,-.5,0;-2.366,-6.5,0;-1.366,-6.5,0;-1,.5,0;-2.366,-4.5,0;-2,.5,0;-2,-.5,0;-.866,-5,0;-.866,-4,0;-2.5,0,0;-.366,-4.5,0;

Duplicates DB13107_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.sdf

Formula	C₈H₂₀N₂O₆S₄
MW	368.5
InChIKey	HJPXZXVKLGEMGP-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.93
logP	0.3062
PSA	231.38
MR	84.7538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.82303
PM7_Total_Energy_ev	-4103.17356
PM7_Electronic_Energy_ev	-28656.52704
PM7_Dipole_Debye	7.75364
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-2.314
PM7_COSMO_Area_square_ang	314.6
PM7_COSMO_Volue_cubic_ang	376.23
PM7_Electron_Affinity_ev	2.314
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-5.9975
PM7_Electronigativity_ev	5.9975
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	4.882585346816886
OPENEYE_Name	(3~{S})-3-azaniumyl-4-[[(2~{S})-2-azaniumyl-4-sulfonato-butyl]disulfanyl]butane-1-sulfonate
SMILES	C(CS(=O)(=O)[O-])C(CSSCC(CCS(=O)(=O)[O-])[NH3+])[NH3+]
Canonical_SMILES	[NH3+][C@H](CSSC[C@H](CCS(=O)(=O)O)[NH3+])CCS(=O)(=O)O
InChI	1/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/f/h9-10H
InChI_3D	1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/p+2/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,15,13,14,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/CRV:19.6,20.6/rA:40cCCCCCCCCN+N+OOOOO-O-SSSSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1s3;s2s4;s7;s8;;;;;;;s3;s4s17;s5d11d12s15;s6d13d14s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-1.866,-5.5,0;-1,-1,0;-1.866,-3.5,0;1,0,0;-1.866,-6.5,0;-1,0,0;-1.866,-4.5,0;-2,0,0;-.866,-4.5,0;2,1,0;2,-1,0;-2.866,-7.5,0;-.866,-7.5,0;3,0,0;-1.866,-8.5,0;-1,-2,0;-1.866,-2.5,0;2,0,0;-1.866,-7.5,0;0,-.5,0;0,.5,0;-1.366,-5.5,0;-2.366,-5.5,0;-1.5,-1,0;-.5,-1,0;-1.366,-3.5,0;-2.366,-3.5,0;1,.5,0;1,-.5,0;-2.366,-6.5,0;-1.366,-6.5,0;-1,.5,0;-2.366,-4.5,0;-2,.5,0;-2,-.5,0;-.866,-5,0;-.866,-4,0;-2.5,0,0;-.366,-4.5,0;
Duplicates	DB13107_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p7.sdf