CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50758_s0 (14528)

Formula C₇H₁₅NO₃S

MW 193.26

InChIKey UCJWADAPVIQJLU-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP 1.3426

PSA 94.86

MR 48.657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.91188

PM7_Total_Energy_ev -2310.73007

PM7_Electronic_Energy_ev -12432.95427

PM7_Dipole_Debye 3.09425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 231.26

PM7_COSMO_Volue_cubic_ang 242.69

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.046022858295861

OPENEYE_Name (2~{S})-2-(hydroxyamino)-6-methylsulfanyl-hexanoic acid

SMILES C(=O)(C(CCCCSC)NO)O

Canonical_SMILES CSCCCC[C@@H](C(=O)O)NO

InChI 1/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,12/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9,11,12/rA:27cCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s8;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s11;/rC:;-3.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-3,-5.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;

Duplicates ChEBI50758_s0;ChEBI137022

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.sdf

Formula	C₇H₁₅NO₃S
MW	193.26
InChIKey	UCJWADAPVIQJLU-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	1.3426
PSA	94.86
MR	48.657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.91188
PM7_Total_Energy_ev	-2310.73007
PM7_Electronic_Energy_ev	-12432.95427
PM7_Dipole_Debye	3.09425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	231.26
PM7_COSMO_Volue_cubic_ang	242.69
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.046022858295861
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-6-methylsulfanyl-hexanoic acid
SMILES	C(=O)(C(CCCCSC)NO)O
Canonical_SMILES	CSCCCC[C@@H](C(=O)O)NO
InChI	1/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,12/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9,11,12/rA:27cCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s8;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s11;/rC:;-3.5,-6.0622,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.5,-4.3301,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;.366,-2.366,0;-3,-5.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;.799,-1.116,0;-.25,1.299,0;.799,-2.616,0;
Duplicates	ChEBI50758_s0;ChEBI137022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50758_s0.sdf