CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50710_s0_p0 (14503)

Formula C₇H₁₅NO₂S

MW 177.26

InChIKey FBWIRBFZWNIGJC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP 1.6319

PSA 88.62

MR 47.8332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.97287

PM7_Total_Energy_ev -2016.67062

PM7_Electronic_Energy_ev -10735.91821

PM7_Dipole_Debye 1.05722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 219.64

PM7_COSMO_Volue_cubic_ang 228.94

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.009525593728384

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

SMILES C(=O)(C(CCCCSC)N)O

Canonical_SMILES CSCCCC[C@@H](C(=O)O)N

InChI 1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9,11/rA:26cCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/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;-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;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI50710_s0_p0;ChEBI136998_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.sdf

Formula	C₇H₁₅NO₂S
MW	177.26
InChIKey	FBWIRBFZWNIGJC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	1.6319
PSA	88.62
MR	47.8332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.97287
PM7_Total_Energy_ev	-2016.67062
PM7_Electronic_Energy_ev	-10735.91821
PM7_Dipole_Debye	1.05722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	219.64
PM7_COSMO_Volue_cubic_ang	228.94
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.009525593728384
OPENEYE_Name	(2~{S})-2-amino-6-methylsulfanyl-hexanoic acid
SMILES	C(=O)(C(CCCCSC)N)O
Canonical_SMILES	CSCCCC[C@@H](C(=O)O)N
InChI	1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9,11/rA:26cCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/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;-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;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI50710_s0_p0;ChEBI136998_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p0.sdf