CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18416 (7025)

Formula C₁₂H₂₂N₂O₆S

MW 322.38

InChIKey QSYCTARXWYLMOF-JRRRFPBPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -0.8469

PSA 174.76

MR 77.5658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.54637

PM7_Total_Energy_ev -4093.66689

PM7_Electronic_Energy_ev -29682.7026

PM7_Dipole_Debye 5.02121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.345

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 321.35

PM7_COSMO_Volue_cubic_ang 383.88

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.345

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 3.0339326663537145

OPENEYE_Name (2~{R})-2-[3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-3-sulfanyl-propanoic acid

SMILES C(=O)(CCNC(=O)C(C(C)(C)CO)O)NC(C(=O)O)CS

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O

InChI 1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/f/h13-14,19H

InChI_3D 1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,11,1,10,2,3,12,13,14,19,15,20,16,17,18,21/E:(1,2)(19,20)/F:4,5,6,7,9,8,11,1,10,2,3,12,13,14,19,15,20,16,18,17,21/E:(1,2)/rA:43cCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s2;s3s9;s4s5s8s10;s2s7;s1s11;d1;d2;d3;s3;s8;s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s18;s19;s20;s21;/rC:;-2.5,-2.5981,0;-.866,2.2321,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;0,1.7321,0;-3.5,-4.3301,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3,-1.7321,0;-1.7321,1.7321,0;-.866,3.2321,0;-5.2321,-3.3301,0;-3.866,-2.9641,0;1,3.4641,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;.433,1.4821,0;-1.25,-3.0311,0;-1,.866,0;-1.299,3.4821,0;-5.2321,-2.8301,0;-3.866,-2.4641,0;.75,3.8971,0;

Duplicates ChEBI18416

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.sdf

Formula	C₁₂H₂₂N₂O₆S
MW	322.38
InChIKey	QSYCTARXWYLMOF-JRRRFPBPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-0.8469
PSA	174.76
MR	77.5658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.54637
PM7_Total_Energy_ev	-4093.66689
PM7_Electronic_Energy_ev	-29682.7026
PM7_Dipole_Debye	5.02121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.345
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	321.35
PM7_COSMO_Volue_cubic_ang	383.88
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.345
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	3.0339326663537145
OPENEYE_Name	(2~{R})-2-[3-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]-3-sulfanyl-propanoic acid
SMILES	C(=O)(CCNC(=O)C(C(C)(C)CO)O)NC(C(=O)O)CS
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O
InChI	1/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/f/h13-14,19H
InChI_3D	1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,11,1,10,2,3,12,13,14,19,15,20,16,17,18,21/E:(1,2)(19,20)/F:4,5,6,7,9,8,11,1,10,2,3,12,13,14,19,15,20,16,18,17,21/E:(1,2)/rA:43cCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;;;s2;s3s9;s4s5s8s10;s2s7;s1s11;d1;d2;d3;s3;s8;s10;s9;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s14;s18;s19;s20;s21;/rC:;-2.5,-2.5981,0;-.866,2.2321,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;0,1.7321,0;-3.5,-4.3301,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-3,-1.7321,0;-1.7321,1.7321,0;-.866,3.2321,0;-5.2321,-3.3301,0;-3.866,-2.9641,0;1,3.4641,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-4.25,-5.6292,0;-2.884,-5.2631,0;-2.384,-4.3971,0;-2.201,-5.0801,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;.433,1.4821,0;-1.25,-3.0311,0;-1,.866,0;-1.299,3.4821,0;-5.2321,-2.8301,0;-3.866,-2.4641,0;.75,3.8971,0;
Duplicates	ChEBI18416
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18416.sdf