CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183031_s0_p0 (97915)

Formula C₁₂H₂₁N₃O₆S

MW 335.37

InChIKey MSEXKIKRSMQHDG-WNKQXYIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.21

logP 0.0993

PSA 184.12

MR 79.6434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.50958

PM7_Total_Energy_ev -4266.56259

PM7_Electronic_Energy_ev -29378.74486

PM7_Dipole_Debye 5.51048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 349.06

PM7_COSMO_Volue_cubic_ang 399.38

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.1765511482254696

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

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

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

InChI 1/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/f/h14-15,17,20H

InChI_3D 1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m1/s1

AuxInfo 1/1/N:5,8,6,7,9,10,12,11,1,3,2,4,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:5,8,6,7,9,10,12,11,1,3,2,4,13,14,15,16,20,18,17,21,19,22/rA:43cCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s7;;s2s10;s4s8;s12;s2s9;s1s11;d1;d2;d3;d4;s3;s4;s5s10;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;2.5981,.2321,0;-.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;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;-.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;.616,.799,0;1.116,1.6651,0;.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;

Duplicates ChEBI183031_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.sdf

Formula	C₁₂H₂₁N₃O₆S
MW	335.37
InChIKey	MSEXKIKRSMQHDG-WNKQXYIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.21
logP	0.0993
PSA	184.12
MR	79.6434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.50958
PM7_Total_Energy_ev	-4266.56259
PM7_Electronic_Energy_ev	-29378.74486
PM7_Dipole_Debye	5.51048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	349.06
PM7_COSMO_Volue_cubic_ang	399.38
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.1765511482254696
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(2-carboxyethylamino)-1-(methylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCCC(=O)O)CSC
Canonical_SMILES	CSC[C@H](C(=O)NCCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/f/h14-15,17,20H
InChI_3D	1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8-/m1/s1
AuxInfo	1/1/N:5,8,6,7,9,10,12,11,1,3,2,4,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:5,8,6,7,9,10,12,11,1,3,2,4,13,14,15,16,20,18,17,21,19,22/rA:43cCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s7;;s2s10;s4s8;s12;s2s9;s1s11;d1;d2;d3;d4;s3;s4;s5s10;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s20;s21;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;2.5981,.2321,0;-.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;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;-.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;.616,.799,0;1.116,1.6651,0;.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;
Duplicates	ChEBI183031_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183031_s0_p0.sdf