CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13107_p0 (10873)

Formula C₈H₂₀N₂O₆S₄

MW 368.5

InChIKey HJPXZXVKLGEMGP-YWZGMMCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 39

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.6

logP 3.1404

PSA 228.14

MR 82.2384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.34559

PM7_Total_Energy_ev -4104.68507

PM7_Electronic_Energy_ev -26728.1323

PM7_Dipole_Debye 2.7264

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 346.4

PM7_COSMO_Volue_cubic_ang 396.86

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.6568663400324555

OPENEYE_Name (3~{S})-3-amino-4-[[(2~{S})-2-amino-4-sulfo-butyl]disulfanyl]butane-1-sulfonic acid

SMILES C(CS(=O)(=O)O)C(CSSCC(CCS(=O)(=O)O)N)N

Canonical_SMILES N[C@H](CSSC[C@H](CCS(=O)(=O)O)N)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/h11,14H

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)/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:1,2,5,6,3,4,7,8,9,10,15,11,12,16,13,14,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)(19,20)/CRV:19.6,20.6/rA:40cCCCCCCCCNNOOOOOOSSSSHHHHHHHHHHHHHHHHHHHH/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;s15;s16;/rC:;-6.5,.866,0;-2,0,0;-4.5,.866,0;1,0,0;-7.5,.866,0;-1,0,0;-5.5,.866,0;-1,1,0;-5.5,-.134,0;2,1,0;2,-1,0;-8.5,1.866,0;-8.5,-.134,0;3,0,0;-9.5,.866,0;-3,0,0;-3.5,.866,0;2,0,0;-8.5,.866,0;0,-.5,0;0,.5,0;-6.5,.366,0;-6.5,1.366,0;-2,.5,0;-2,-.5,0;-4.5,.366,0;-4.5,1.366,0;1,.5,0;1,-.5,0;-7.5,1.366,0;-7.5,.366,0;-1,-.5,0;-5.5,1.366,0;-.567,1.25,0;-1.433,1.25,0;-5.933,-.384,0;-5.067,-.384,0;3.25,.433,0;-9.75,1.299,0;

Duplicates DB13107_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.sdf

Formula	C₈H₂₀N₂O₆S₄
MW	368.5
InChIKey	HJPXZXVKLGEMGP-YWZGMMCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	39
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.6
logP	3.1404
PSA	228.14
MR	82.2384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.34559
PM7_Total_Energy_ev	-4104.68507
PM7_Electronic_Energy_ev	-26728.1323
PM7_Dipole_Debye	2.7264
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	346.4
PM7_COSMO_Volue_cubic_ang	396.86
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.6568663400324555
OPENEYE_Name	(3~{S})-3-amino-4-[[(2~{S})-2-amino-4-sulfo-butyl]disulfanyl]butane-1-sulfonic acid
SMILES	C(CS(=O)(=O)O)C(CSSCC(CCS(=O)(=O)O)N)N
Canonical_SMILES	N[C@H](CSSC[C@H](CCS(=O)(=O)O)N)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/h11,14H
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)/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:1,2,5,6,3,4,7,8,9,10,15,11,12,16,13,14,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)(19,20)/CRV:19.6,20.6/rA:40cCCCCCCCCNNOOOOOOSSSSHHHHHHHHHHHHHHHHHHHH/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;s15;s16;/rC:;-6.5,.866,0;-2,0,0;-4.5,.866,0;1,0,0;-7.5,.866,0;-1,0,0;-5.5,.866,0;-1,1,0;-5.5,-.134,0;2,1,0;2,-1,0;-8.5,1.866,0;-8.5,-.134,0;3,0,0;-9.5,.866,0;-3,0,0;-3.5,.866,0;2,0,0;-8.5,.866,0;0,-.5,0;0,.5,0;-6.5,.366,0;-6.5,1.366,0;-2,.5,0;-2,-.5,0;-4.5,.366,0;-4.5,1.366,0;1,.5,0;1,-.5,0;-7.5,1.366,0;-7.5,.366,0;-1,-.5,0;-5.5,1.366,0;-.567,1.25,0;-1.433,1.25,0;-5.933,-.384,0;-5.067,-.384,0;3.25,.433,0;-9.75,1.299,0;
Duplicates	DB13107_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13107_p0.sdf