CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183921_p7 (98666)

Formula C₁₂H₂₀N₃O₆S

MW 334.37

InChIKey HMFDVPSBWOHOAP-HQVPANNENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.82

logP -1.3178

PSA 185.74

MR 80.9011

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.66365

PM7_Total_Energy_ev -4253.972

PM7_Electronic_Energy_ev -28406.27149

PM7_Dipole_Debye 20.51413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.412

PM7_LUMO_Energy_ev 1.915

PM7_COSMO_Area_square_ang 361.49

PM7_COSMO_Volue_cubic_ang 387.9

PM7_Electron_Affinity_ev -1.915

PM7_Ionization_Energy_ev 5.412

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -1.7485

PM7_Electronigativity_ev 1.7485

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 0.4172583936126655

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

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

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

InChI 1/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/fC12H20N3O6S/h13-15H/q-1

InChI_3D 1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:5,9,8,6,7,10,12,11,1,3,2,4,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s5;;s2s10;s4s8;s12;s2s7;s1s11;d1;d2;d3;d4;s3;s4;s9s10;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.268,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.518,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI183921_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.sdf

Formula	C₁₂H₂₀N₃O₆S
MW	334.37
InChIKey	HMFDVPSBWOHOAP-HQVPANNENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.82
logP	-1.3178
PSA	185.74
MR	80.9011
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.66365
PM7_Total_Energy_ev	-4253.972
PM7_Electronic_Energy_ev	-28406.27149
PM7_Dipole_Debye	20.51413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.412
PM7_LUMO_Energy_ev	1.915
PM7_COSMO_Area_square_ang	361.49
PM7_COSMO_Volue_cubic_ang	387.9
PM7_Electron_Affinity_ev	-1.915
PM7_Ionization_Energy_ev	5.412
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-1.7485
PM7_Electronigativity_ev	1.7485
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	0.4172583936126655
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(ethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSCC
Canonical_SMILES	CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p-1/fC12H20N3O6S/h13-15H/q-1
InChI_3D	1S/C12H21N3O6S/c1-2-22-6-8(11(19)14-5-10(17)18)15-9(16)4-3-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:5,9,8,6,7,10,12,11,1,3,2,4,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:m/E:m/rA:42cCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s5;;s2s10;s4s8;s12;s2s7;s1s11;d1;d2;d3;d4;s3;s4;s9s10;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.268,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;3.7141,.1651,0;3.2141,-.701,0;3.8971,-.518,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.8481,.6651,0;2.3481,-.201,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI183921_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183921_p7.sdf