CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17078_p0 (6122)

Formula C₁₁H₁₉N₃O₆S

MW 321.35

InChIKey HKBNQXMLSMKLJV-SKKXPSLENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.16

logP -0.3339

PSA 197.62

MR 75.1744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.02005

PM7_Total_Energy_ev -4116.77693

PM7_Electronic_Energy_ev -27186.74483

PM7_Dipole_Debye 3.9891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 333.36

PM7_COSMO_Volue_cubic_ang 375.52

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.646790184299545

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

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCCC(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/f/h13-14,16,19H

InChI_3D 1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

AuxInfo 1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,19,17,16,20,18,21/rA:40cCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;;s2s9;s4s7;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;-.5,-.866,0;-2.5981,4.2321,0;-1,-1.7321,0;-1.7321,3.7321,0;.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;-4.3301,4.2321,0;-.634,-4.0981,0;-3.4641,5.7321,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-2.8481,3.799,0;-2.3481,4.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.9821,3.299,0;-1.482,4.1651,0;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;-3.8971,5.9821,0;.6651,-2.8481,0;2.1651,.9821,0;

Duplicates ChEBI17078_p0;ChEBI187463_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.sdf

Formula	C₁₁H₁₉N₃O₆S
MW	321.35
InChIKey	HKBNQXMLSMKLJV-SKKXPSLENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.16
logP	-0.3339
PSA	197.62
MR	75.1744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.02005
PM7_Total_Energy_ev	-4116.77693
PM7_Electronic_Energy_ev	-27186.74483
PM7_Dipole_Debye	3.9891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	333.36
PM7_COSMO_Volue_cubic_ang	375.52
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.646790184299545
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(2-carboxyethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCCC(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/f/h13-14,16,19H
InChI_3D	1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
AuxInfo	1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,19,17,16,20,18,21/rA:40cCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;;s2s9;s4s7;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s19;s20;s21;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;-.5,-.866,0;-2.5981,4.2321,0;-1,-1.7321,0;-1.7321,3.7321,0;.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;-4.3301,4.2321,0;-.634,-4.0981,0;-3.4641,5.7321,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-2.8481,3.799,0;-2.3481,4.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.9821,3.299,0;-1.482,4.1651,0;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;-3.8971,5.9821,0;.6651,-2.8481,0;2.1651,.9821,0;
Duplicates	ChEBI17078_p0;ChEBI187463_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p0.sdf