CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03004_p7 (3290)

Formula C₁₃H₂₀N₃O₇S₂

MW 394.44

InChIKey UFLVUEXXBDLOEJ-ALJAIBMINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.3

logP -1.5391

PSA 226.73

MR 96.2189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.55058

PM7_Total_Energy_ev -4848.49856

PM7_Electronic_Energy_ev -38181.97068

PM7_Dipole_Debye 12.87633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.288

PM7_LUMO_Energy_ev 1.245

PM7_COSMO_Area_square_ang 342.01

PM7_COSMO_Volue_cubic_ang 433.77

PM7_Electron_Affinity_ev -1.245

PM7_Ionization_Energy_ev 6.288

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -2.5215

PM7_Electronigativity_ev 2.5215

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 0.8440146356033453

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(3~{R},4~{R})-1-[(1~{S})-1-carboxylato-2-[(~{S})-methylsulfinyl]ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoate

SMILES C1(=O)C(C(N1C(C(=O)[O-])CS(=O)C)S)NC(=O)CCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H]1[C@@H](S)N(C1=O)[C@@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)[NH3+]

InChI 1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/p-1/fC13H20N3O7S2/h14-15H/q-1

InChI_3D 1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/p+1/t6-,7+,9+,11+,25-/m0/s1

AuxInfo 1/1/N:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,20,23,19,22,21,24,25/E:(19,20)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCNN+NOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s8;s9;;s3s11;s4s10;s1s6s12;s13;s2s5;d1;d2;d3;d4;;s3;s4;s6;s7s11d21;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s24;s15;/rC:.0051,.9999,0;-1.5044,-.8584,0;1.5452,2.9366,0;1.3465,-3.837,0;;.9999,-.0051,0;3.4163,4.6001,0;-1.0088,-1.7269,0;-.5132,-2.5955,0;-.0177,-3.4641,0;2.9594,2.9294,0;2.2487,2.2259,0;.4779,-4.3326,0;1.005,.9948,0;.9735,-5.2012,0;-1,.0051,0;-.6984,1.7106,0;-2.5044,-.8533,0;.578,2.6827,0;1.3516,-2.8371,0;4.6347,3.3691,0;1.809,3.9012,0;2.2099,-4.3415,0;.9948,-1.0051,0;3.6701,3.6329,0;-.0026,-.5,0;1.4999,-.0077,0;3.8999,4.7271,0;2.9326,4.4732,0;3.2893,5.0837,0;-1.4431,-1.9747,0;-.5745,-1.4791,0;-.9475,-2.8433,0;-.079,-2.3477,0;-.452,-3.7118,0;.4166,-3.2163,0;3.3112,2.574,0;2.6077,3.2848,0;2.6005,1.8706,0;.0436,-4.5804,0;.5392,-5.449,0;1.4078,-4.9534,0;-1.2478,.4394,0;1.4265,-1.2573,0;1.2213,-5.6355,0;

Duplicates DB03004_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.sdf

Formula	C₁₃H₂₀N₃O₇S₂
MW	394.44
InChIKey	UFLVUEXXBDLOEJ-ALJAIBMINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.3
logP	-1.5391
PSA	226.73
MR	96.2189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.55058
PM7_Total_Energy_ev	-4848.49856
PM7_Electronic_Energy_ev	-38181.97068
PM7_Dipole_Debye	12.87633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.288
PM7_LUMO_Energy_ev	1.245
PM7_COSMO_Area_square_ang	342.01
PM7_COSMO_Volue_cubic_ang	433.77
PM7_Electron_Affinity_ev	-1.245
PM7_Ionization_Energy_ev	6.288
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-2.5215
PM7_Electronigativity_ev	2.5215
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	0.8440146356033453
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(3~{R},4~{R})-1-[(1~{S})-1-carboxylato-2-[(~{S})-methylsulfinyl]ethyl]-2-oxo-4-sulfanyl-azetidin-3-yl]amino]-6-oxo-hexanoate
SMILES	C1(=O)C(C(N1C(C(=O)[O-])CS(=O)C)S)NC(=O)CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H]1[C@@H](S)N(C1=O)[C@@H](C(=O)O)C[S@@](=O)C)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/p-1/fC13H20N3O7S2/h14-15H/q-1
InChI_3D	1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/p+1/t6-,7+,9+,11+,25-/m0/s1
AuxInfo	1/1/N:7,9,10,8,11,13,12,2,5,1,6,4,3,15,16,14,18,17,20,23,19,22,21,24,25/E:(19,20)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCNN+NOOOOOO-O-SSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2;s8;s9;;s3s11;s4s10;s1s6s12;s13;s2s5;d1;d2;d3;d4;;s3;s4;s6;s7s11d21;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s24;s15;/rC:.0051,.9999,0;-1.5044,-.8584,0;1.5452,2.9366,0;1.3465,-3.837,0;;.9999,-.0051,0;3.4163,4.6001,0;-1.0088,-1.7269,0;-.5132,-2.5955,0;-.0177,-3.4641,0;2.9594,2.9294,0;2.2487,2.2259,0;.4779,-4.3326,0;1.005,.9948,0;.9735,-5.2012,0;-1,.0051,0;-.6984,1.7106,0;-2.5044,-.8533,0;.578,2.6827,0;1.3516,-2.8371,0;4.6347,3.3691,0;1.809,3.9012,0;2.2099,-4.3415,0;.9948,-1.0051,0;3.6701,3.6329,0;-.0026,-.5,0;1.4999,-.0077,0;3.8999,4.7271,0;2.9326,4.4732,0;3.2893,5.0837,0;-1.4431,-1.9747,0;-.5745,-1.4791,0;-.9475,-2.8433,0;-.079,-2.3477,0;-.452,-3.7118,0;.4166,-3.2163,0;3.3112,2.574,0;2.6077,3.2848,0;2.6005,1.8706,0;.0436,-4.5804,0;.5392,-5.449,0;1.4078,-4.9534,0;-1.2478,.4394,0;1.4265,-1.2573,0;1.2213,-5.6355,0;
Duplicates	DB03004_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03004_p7.sdf