CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35896_p7 (11671)

Formula C₁₂H₂₀N₃O₇S

MW 350.37

InChIKey UUZCUSQQEJSIHR-UWUPBSBHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -5.21

logP -2.3454

PSA 205.97

MR 82.0629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.65094

PM7_Total_Energy_ev -4549.37016

PM7_Electronic_Energy_ev -31314.7904

PM7_Dipole_Debye 22.30273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.586

PM7_LUMO_Energy_ev 1.883

PM7_COSMO_Area_square_ang 348.79

PM7_COSMO_Volue_cubic_ang 398.02

PM7_Electron_Affinity_ev -1.883

PM7_Ionization_Energy_ev 5.586

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -1.8515

PM7_Electronigativity_ev 1.8515

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 0.4589707122774133

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

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

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

InChI 1/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/fC12H20N3O7S/h13-15H/q-1

InChI_3D 1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,18,20,17,19,21,23/E:(18,19)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s8;;s2s10;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8;s9s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s22;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.4641,-.268,0;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;4.3301,-.768,0;1.7321,.7321,0;-.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;3.2141,-.701,0;3.7141,.1651,0;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;4.3301,-1.268,0;-2.25,-3.8971,0;

Duplicates ChEBI35896_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.sdf

Formula	C₁₂H₂₀N₃O₇S
MW	350.37
InChIKey	UUZCUSQQEJSIHR-UWUPBSBHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-5.21
logP	-2.3454
PSA	205.97
MR	82.0629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.65094
PM7_Total_Energy_ev	-4549.37016
PM7_Electronic_Energy_ev	-31314.7904
PM7_Dipole_Debye	22.30273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.586
PM7_LUMO_Energy_ev	1.883
PM7_COSMO_Area_square_ang	348.79
PM7_COSMO_Volue_cubic_ang	398.02
PM7_Electron_Affinity_ev	-1.883
PM7_Ionization_Energy_ev	5.586
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-1.8515
PM7_Electronigativity_ev	1.8515
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	0.4589707122774133
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(2-hydroxyethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSCCO
Canonical_SMILES	OCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-1/fC12H20N3O7S/h13-15H/q-1
InChI_3D	1S/C12H21N3O7S/c13-7(12(21)22)1-2-9(17)15-8(6-23-4-3-16)11(20)14-5-10(18)19/h7-8,16H,1-6,13H2,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:7,5,8,9,6,10,12,11,1,3,2,4,13,14,15,22,16,18,20,17,19,21,23/E:(18,19)(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s8;;s2s10;s4s7;s12;s2s6;s1s11;d1;d2;d3;d4;s3;s4;s8;s9s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s22;s13;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.4641,-.268,0;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;4.3301,-.768,0;1.7321,.7321,0;-.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;3.2141,-.701,0;3.7141,.1651,0;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;4.3301,-1.268,0;-2.25,-3.8971,0;
Duplicates	ChEBI35896_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35896_p7.sdf