CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16753 (5871)

Formula C₁₁H₂₂N₂O₄S

MW 278.37

InChIKey ZNXZGRMVNNHPCA-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.92

logP -0.3001

PSA 137.46

MR 70.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.85613

PM7_Total_Energy_ev -3380.0377

PM7_Electronic_Energy_ev -24391.24514

PM7_Dipole_Debye 6.2261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 278.43

PM7_COSMO_Volue_cubic_ang 344.62

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.896133129013427

OPENEYE_Name (2~{R})-2,4-dihydroxy-3,3-dimethyl-~{N}-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

SMILES C(=O)(CCNC(=O)C(C(C)(C)CO)O)NCCS

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

InChI 1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/f/h12-13H

InChI_3D 1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,16,14,17,15,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;d1;d2;s8;s10;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s16;s17;s18;/rC:;-2.5,-2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-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;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-5.2321,-2.8301,0;-3.866,-2.4641,0;.75,3.8971,0;

Duplicates ChEBI16753

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.sdf

Formula	C₁₁H₂₂N₂O₄S
MW	278.37
InChIKey	ZNXZGRMVNNHPCA-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.92
logP	-0.3001
PSA	137.46
MR	70.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.85613
PM7_Total_Energy_ev	-3380.0377
PM7_Electronic_Energy_ev	-24391.24514
PM7_Dipole_Debye	6.2261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	278.43
PM7_COSMO_Volue_cubic_ang	344.62
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.896133129013427
OPENEYE_Name	(2~{R})-2,4-dihydroxy-3,3-dimethyl-~{N}-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILES	C(=O)(CCNC(=O)C(C(C)(C)CO)O)NCCS
Canonical_SMILES	SCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O
InChI	1/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/f/h12-13H
InChI_3D	1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,9,8,1,10,2,11,12,13,16,14,17,15,18/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s7;s2;s3s4s8s10;s1s7;s2s6;d1;d2;s8;s10;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s16;s17;s18;/rC:;-2.5,-2.5981,0;-4,-5.1962,0;-2.634,-4.8301,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-4.366,-3.8301,0;.5,2.5981,0;-3,-3.4641,0;-3.5,-4.3301,0;-.5,.866,0;-1.5,-2.5981,0;1,0,0;-3,-1.7321,0;-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;.433,1.4821,0;-.433,1.9821,0;-4.116,-3.3971,0;-4.616,-4.2631,0;.067,2.8481,0;.933,2.3481,0;-2.567,-3.7141,0;-1,.866,0;-1.25,-3.0311,0;-5.2321,-2.8301,0;-3.866,-2.4641,0;.75,3.8971,0;
Duplicates	ChEBI16753
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16753.sdf