CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03408_p7 (3688)

Formula C₈H₁₃N₂O₅S

MW 249.26

InChIKey RITKHVBHSGLULN-HKLOQQBZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.28

logP -1.6482

PSA 170.14

MR 59.0094

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.14429

PM7_Total_Energy_ev -3187.4087

PM7_Electronic_Energy_ev -19137.38924

PM7_Dipole_Debye 11.07774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.291

PM7_LUMO_Energy_ev 1.827

PM7_COSMO_Area_square_ang 246.57

PM7_COSMO_Volue_cubic_ang 272.61

PM7_Electron_Affinity_ev -1.827

PM7_Ionization_Energy_ev 6.291

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -2.232

PM7_Electronigativity_ev 2.232

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 0.6136762749445677

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/fC8H13N2O5S/h9-10H/q-1

InChI_3D 1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCN+NOOOO-O-SHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s16;s9;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;

Duplicates DB03408_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.sdf

Formula	C₈H₁₃N₂O₅S
MW	249.26
InChIKey	RITKHVBHSGLULN-HKLOQQBZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.28
logP	-1.6482
PSA	170.14
MR	59.0094
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.14429
PM7_Total_Energy_ev	-3187.4087
PM7_Electronic_Energy_ev	-19137.38924
PM7_Dipole_Debye	11.07774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.291
PM7_LUMO_Energy_ev	1.827
PM7_COSMO_Area_square_ang	246.57
PM7_COSMO_Volue_cubic_ang	272.61
PM7_Electron_Affinity_ev	-1.827
PM7_Ionization_Energy_ev	6.291
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-2.232
PM7_Electronigativity_ev	2.232
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	0.6136762749445677
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-carboxylato-2-sulfanyl-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-1/fC8H13N2O5S/h9-10H/q-1
InChI_3D	1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,11,12,14,13,15,16/E:(12,13)(14,15)/F:m/E:m/rA:29cCCCCCCCCN+NOOOO-O-SHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s16;s9;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;
Duplicates	DB03408_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03408_p7.sdf