CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50091_p0 (14307)

Formula C₁₀H₁₆N₄O₇S

MW 336.32

InChIKey HYHSBSXUHZOYLX-NXZGUNLRNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -5.81

logP -0.2392

PSA 213.55

MR 74.7674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.04177

PM7_Total_Energy_ev -4432.23351

PM7_Electronic_Energy_ev -28789.94046

PM7_Dipole_Debye 4.82955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 337.87

PM7_COSMO_Volue_cubic_ang 375.54

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -5.2205

PM7_Electronigativity_ev 5.2205

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 3.2340833333333334

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(nitrososulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

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)/f/h12-13,16,19H

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:7,5,6,8,10,9,1,3,2,4,12,13,14,11,15,17,20,16,18,21,19,22/E:(16,17)(19,20)/F:7,5,6,8,10,9,1,3,2,4,12,13,14,11,15,20,17,16,21,18,19,22/rA:38cCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s10;s2s6;s1s9;d1;d2;d3;d4;d11;s3;s4;s8s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s14;s20;s21;/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;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;-2.5981,5.2321,0;.2321,-2.5981,0;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;-3.0311,5.4821,0;.6651,-2.8481,0;

Duplicates ChEBI50091_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.sdf

Formula	C₁₀H₁₆N₄O₇S
MW	336.32
InChIKey	HYHSBSXUHZOYLX-NXZGUNLRNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-5.81
logP	-0.2392
PSA	213.55
MR	74.7674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.04177
PM7_Total_Energy_ev	-4432.23351
PM7_Electronic_Energy_ev	-28789.94046
PM7_Dipole_Debye	4.82955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	337.87
PM7_COSMO_Volue_cubic_ang	375.54
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-5.2205
PM7_Electronigativity_ev	5.2205
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	3.2340833333333334
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(nitrososulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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)/f/h12-13,16,19H
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:7,5,6,8,10,9,1,3,2,4,12,13,14,11,15,17,20,16,18,21,19,22/E:(16,17)(19,20)/F:7,5,6,8,10,9,1,3,2,4,12,13,14,11,15,20,17,16,21,18,19,22/rA:38cCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;;s2s8;s4s7;;s10;s2s6;s1s9;d1;d2;d3;d4;d11;s3;s4;s8s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s13;s14;s20;s21;/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;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;-.634,-4.0981,0;3.4641,.732,0;-2.5981,5.2321,0;.2321,-2.5981,0;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;-3.0311,5.4821,0;.6651,-2.8481,0;
Duplicates	ChEBI50091_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50091_p0.sdf