CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43056_p0 (13200)

Formula C₁₀H₁₄N₄O₇S

MW 334.3

InChIKey HYHSBSXUHZOYLX-IFPZRDJKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.38

logP -0.2392

PSA 213.55

MR 74.7674

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.6763

PM7_Total_Energy_ev -4407.85365

PM7_Electronic_Energy_ev -27642.06861

PM7_Dipole_Debye 5.28541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.387

PM7_LUMO_Energy_ev 2.837

PM7_COSMO_Area_square_ang 340.41

PM7_COSMO_Volue_cubic_ang 370.99

PM7_Electron_Affinity_ev -2.837

PM7_Ionization_Energy_ev 3.387

PM7_Energy_Gap_ev 6.224

PM7_Global_Hardness_ev 3.112

PM7_Global_Softness_ev 0.3213367609254499

PM7_Chemical_Potential_ev -0.275

PM7_Electronigativity_ev 0.275

PM7_Back_Donation_Energy_ev -0.778

PM7_Electrophilicity_ev 0.012150546272493573

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

SMILES C(=O)(CCC(C(=O)[O-])N)NC(C(=O)NCC(=O)[O-])CSN=O

Canonical_SMILES O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/fC10H14N4O7S/h12-13H/q-2

InChI_3D 1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,5,6,8,10,9,1,3,2,4,12,13,14,11,17,15,19,18,16,20,21,22/E:(16,17)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCNNNNO-O-OOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s10;s2s6;s1s9;s3;s4;d1;d2;d3;d4;d11;s8s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s14;/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;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;-2.5981,5.2321,0;.2321,-2.5981,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;

Duplicates ChEBI43056_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.sdf

Formula	C₁₀H₁₄N₄O₇S
MW	334.3
InChIKey	HYHSBSXUHZOYLX-IFPZRDJKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.38
logP	-0.2392
PSA	213.55
MR	74.7674
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.6763
PM7_Total_Energy_ev	-4407.85365
PM7_Electronic_Energy_ev	-27642.06861
PM7_Dipole_Debye	5.28541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.387
PM7_LUMO_Energy_ev	2.837
PM7_COSMO_Area_square_ang	340.41
PM7_COSMO_Volue_cubic_ang	370.99
PM7_Electron_Affinity_ev	-2.837
PM7_Ionization_Energy_ev	3.387
PM7_Energy_Gap_ev	6.224
PM7_Global_Hardness_ev	3.112
PM7_Global_Softness_ev	0.3213367609254499
PM7_Chemical_Potential_ev	-0.275
PM7_Electronigativity_ev	0.275
PM7_Back_Donation_Energy_ev	-0.778
PM7_Electrophilicity_ev	0.012150546272493573
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(nitrososulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])N)NC(C(=O)NCC(=O)[O-])CSN=O
Canonical_SMILES	O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-2/fC10H14N4O7S/h12-13H/q-2
InChI_3D	1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,5,6,8,10,9,1,3,2,4,12,13,14,11,17,15,19,18,16,20,21,22/E:(16,17)(19,20)/F:m/E:m/rA:36cCCCCCCCCCCNNNNO-O-OOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s10;s2s6;s1s9;s3;s4;d1;d2;d3;d4;d11;s8s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s14;/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;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,1.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;-2.5981,5.2321,0;.2321,-2.5981,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;
Duplicates	ChEBI43056_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43056_p0.sdf