CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02582_s0_p0_t1 (2859)

Formula C₁₄H₂₂N₃O₆S

MW 360.4

InChIKey BGZJEMYSINIAHS-WDGSKKJGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 47

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 -2.76

logP -0.8063

PSA 199.24

MR 90.3791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.9195

PM7_Total_Energy_ev -4526.22368

PM7_Electronic_Energy_ev -32175.95545

PM7_Dipole_Debye 23.84892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.447

PM7_LUMO_Energy_ev 1.738

PM7_COSMO_Area_square_ang 381.22

PM7_COSMO_Volue_cubic_ang 434.88

PM7_Electron_Affinity_ev -1.738

PM7_Ionization_Energy_ev 5.447

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -1.8545

PM7_Electronigativity_ev 1.8545

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 0.47865974251913707

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

SMILES C=C(C)C(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)C)NC(=O)CCC[C@@H](C(=O)O)[NH3+]

InChI 1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/fC14H22N3O6S/h15-17H/q-1

InChI_3D 1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p+1/t8-,9+,11+/m0/s1

AuxInfo 1/1/N:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,19,23,18,22,24/E:(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNN+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3;s8;s9;;s2s5;s4s11;s6s10;s4s12;s3s13;s14;s5;s6;d3;d4;d5;d6;s11;s1;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s24;/rC:;1,0,0;5.2321,-2.5981,0;3,-1.7321,0;.634,-1.366,0;9.1962,-1.4641,0;1.5,.866,0;6.0981,-2.0981,0;6.9641,-1.5981,0;7.8301,-1.0981,0;4,-3.4641,0;1.5,-.866,0;3.5,-2.5981,0;8.6962,-.5981,0;2,-1.7321,0;4.366,-2.0981,0;9.5622,-.0981,0;-.2321,-.866,0;10.1962,-1.4641,0;5.2321,-3.5981,0;3.5,-.866,0;.634,-2.366,0;8.6962,-2.3301,0;4.5,-4.3301,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;5.8481,-1.6651,0;6.3481,-2.5311,0;6.7141,-1.1651,0;7.2141,-2.0311,0;7.5801,-.6651,0;8.0801,-1.5311,0;3.567,-3.7141,0;4.433,-3.2141,0;1.933,-.616,0;3.067,-2.8481,0;8.4462,-.1651,0;1.75,-2.1651,0;4.366,-1.5981,0;9.8122,-.5311,0;9.3122,.3349,0;9.9952,.1519,0;4.25,-4.7631,0;

Duplicates DB02582_s0_p0_t1;DB02582_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.sdf

Formula	C₁₄H₂₂N₃O₆S
MW	360.4
InChIKey	BGZJEMYSINIAHS-WDGSKKJGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	47
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	-2.76
logP	-0.8063
PSA	199.24
MR	90.3791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.9195
PM7_Total_Energy_ev	-4526.22368
PM7_Electronic_Energy_ev	-32175.95545
PM7_Dipole_Debye	23.84892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.447
PM7_LUMO_Energy_ev	1.738
PM7_COSMO_Area_square_ang	381.22
PM7_COSMO_Volue_cubic_ang	434.88
PM7_Electron_Affinity_ev	-1.738
PM7_Ionization_Energy_ev	5.447
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-1.8545
PM7_Electronigativity_ev	1.8545
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	0.47865974251913707
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(1~{S})-2-[[(1~{R})-1-carboxylato-2-methyl-allyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexanoate
SMILES	C=C(C)C(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)C)NC(=O)CCC[C@@H](C(=O)O)[NH3+]
InChI	1/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-1/fC14H22N3O6S/h15-17H/q-1
InChI_3D	1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p+1/t8-,9+,11+/m0/s1
AuxInfo	1/1/N:1,7,9,10,8,11,2,14,13,3,12,4,6,5,17,16,15,20,21,19,23,18,22,24/E:(20,21)(22,23)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNN+O-O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2;s3;s8;s9;;s2s5;s4s11;s6s10;s4s12;s3s13;s14;s5;s6;d3;d4;d5;d6;s11;s1;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s17;s17;s24;/rC:;1,0,0;5.2321,-2.5981,0;3,-1.7321,0;.634,-1.366,0;9.1962,-1.4641,0;1.5,.866,0;6.0981,-2.0981,0;6.9641,-1.5981,0;7.8301,-1.0981,0;4,-3.4641,0;1.5,-.866,0;3.5,-2.5981,0;8.6962,-.5981,0;2,-1.7321,0;4.366,-2.0981,0;9.5622,-.0981,0;-.2321,-.866,0;10.1962,-1.4641,0;5.2321,-3.5981,0;3.5,-.866,0;.634,-2.366,0;8.6962,-2.3301,0;4.5,-4.3301,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;5.8481,-1.6651,0;6.3481,-2.5311,0;6.7141,-1.1651,0;7.2141,-2.0311,0;7.5801,-.6651,0;8.0801,-1.5311,0;3.567,-3.7141,0;4.433,-3.2141,0;1.933,-.616,0;3.067,-2.8481,0;8.4462,-.1651,0;1.75,-2.1651,0;4.366,-1.5981,0;9.8122,-.5311,0;9.3122,.3349,0;9.9952,.1519,0;4.25,-4.7631,0;
Duplicates	DB02582_s0_p0_t1;DB02582_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02582_s0_p0_t1.sdf