CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03427_p7 (3709)

Formula C₁₃H₂₀N₃O₆S

MW 346.38

InChIKey JJJCGQKXGIRXKN-XSAMFHEFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.82

logP -1.1964

PSA 199.24

MR 85.5721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.61188

PM7_Total_Energy_ev -4376.05461

PM7_Electronic_Energy_ev -29837.12637

PM7_Dipole_Debye 17.73713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.452

PM7_LUMO_Energy_ev 1.801

PM7_COSMO_Area_square_ang 366.77

PM7_COSMO_Volue_cubic_ang 408.41

PM7_Electron_Affinity_ev -1.801

PM7_Ionization_Energy_ev 5.452

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -1.8255

PM7_Electronigativity_ev 1.8255

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 0.45945818971460084

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(1~{R})-2-[[(1~{R})-1-carboxylatoallyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoate

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

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

InChI 1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/fC13H20N3O6S/h14-16H/q-1

InChI_3D 1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8+,9-/m0/s1

AuxInfo 1/1/N:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,20,22,19,21,23/E:(19,20)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s8;;s2s5;s4s10;s6s9;s13;s4s11;s3s12;d3;d4;d5;d6;s5;s6;s10;s1;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s23;s14;/rC:;1,0,0;2.366,4.366,0;.634,2.366,0;2.366,.366,0;6.3301,5.5,0;3.2321,4.866,0;4.0981,5.366,0;4.9641,5.866,0;1,3.7321,0;1.5,.866,0;1.5,2.866,0;5.8301,6.366,0;6.6962,6.866,0;.634,1.366,0;2.366,3.366,0;1.5,4.866,0;-.2321,2.866,0;3.2321,.866,0;5.8301,4.634,0;2.366,-.634,0;7.3301,5.5,0;.5,4.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.9821,5.299,0;3.4821,4.433,0;3.8481,5.799,0;4.3481,4.933,0;4.7141,6.299,0;5.2141,5.433,0;.567,3.4821,0;1.433,3.9821,0;1.75,1.299,0;1.75,2.433,0;5.5801,6.799,0;6.4462,7.299,0;6.9462,6.433,0;.201,1.116,0;2.799,3.116,0;0,4.5981,0;7.1292,7.116,0;

Duplicates DB03427_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.sdf

Formula	C₁₃H₂₀N₃O₆S
MW	346.38
InChIKey	JJJCGQKXGIRXKN-XSAMFHEFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.82
logP	-1.1964
PSA	199.24
MR	85.5721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.61188
PM7_Total_Energy_ev	-4376.05461
PM7_Electronic_Energy_ev	-29837.12637
PM7_Dipole_Debye	17.73713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.452
PM7_LUMO_Energy_ev	1.801
PM7_COSMO_Area_square_ang	366.77
PM7_COSMO_Volue_cubic_ang	408.41
PM7_Electron_Affinity_ev	-1.801
PM7_Ionization_Energy_ev	5.452
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-1.8255
PM7_Electronigativity_ev	1.8255
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	0.45945818971460084
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(1~{R})-2-[[(1~{R})-1-carboxylatoallyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoate
SMILES	C=CC(C(=O)[O-])NC(=O)C(CS)NC(=O)CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	SC[C@@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-1/fC13H20N3O6S/h14-16H/q-1
InChI_3D	1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p+1/t7-,8+,9-/m0/s1
AuxInfo	1/1/N:1,2,8,9,7,10,13,11,12,3,4,6,5,14,16,15,17,18,20,22,19,21,23/E:(19,20)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s7;s8;;s2s5;s4s10;s6s9;s13;s4s11;s3s12;d3;d4;d5;d6;s5;s6;s10;s1;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s23;s14;/rC:;1,0,0;2.366,4.366,0;.634,2.366,0;2.366,.366,0;6.3301,5.5,0;3.2321,4.866,0;4.0981,5.366,0;4.9641,5.866,0;1,3.7321,0;1.5,.866,0;1.5,2.866,0;5.8301,6.366,0;6.6962,6.866,0;.634,1.366,0;2.366,3.366,0;1.5,4.866,0;-.2321,2.866,0;3.2321,.866,0;5.8301,4.634,0;2.366,-.634,0;7.3301,5.5,0;.5,4.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.9821,5.299,0;3.4821,4.433,0;3.8481,5.799,0;4.3481,4.933,0;4.7141,6.299,0;5.2141,5.433,0;.567,3.4821,0;1.433,3.9821,0;1.75,1.299,0;1.75,2.433,0;5.5801,6.799,0;6.4462,7.299,0;6.9462,6.433,0;.201,1.116,0;2.799,3.116,0;0,4.5981,0;7.1292,7.116,0;
Duplicates	DB03427_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03427_p7.sdf