CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50710_s0_p7 (14504)

Formula C₇H₁₅NO₂S

MW 177.26

InChIKey FBWIRBFZWNIGJC-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP 0.2148

PSA 90.24

MR 49.0909

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.13802

PM7_Total_Energy_ev -2015.54608

PM7_Electronic_Energy_ev -10773.48575

PM7_Dipole_Debye 11.01143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev 0.323

PM7_COSMO_Area_square_ang 215.55

PM7_COSMO_Volue_cubic_ang 227.4

PM7_Electron_Affinity_ev -0.323

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.006

PM7_Electronigativity_ev 4.006

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 1.8535500115500116

OPENEYE_Name (2~{S})-2-azaniumyl-6-methylsulfanyl-hexanoate

SMILES C(=O)(C(CCCCSC)[NH3+])[O-]

Canonical_SMILES CSCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI50710_s0_p7;ChEBI58832_s0;ChEBI134632;ChEBI136998_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.sdf

Formula	C₇H₁₅NO₂S
MW	177.26
InChIKey	FBWIRBFZWNIGJC-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	0.2148
PSA	90.24
MR	49.0909
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.13802
PM7_Total_Energy_ev	-2015.54608
PM7_Electronic_Energy_ev	-10773.48575
PM7_Dipole_Debye	11.01143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	0.323
PM7_COSMO_Area_square_ang	215.55
PM7_COSMO_Volue_cubic_ang	227.4
PM7_Electron_Affinity_ev	-0.323
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.006
PM7_Electronigativity_ev	4.006
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	1.8535500115500116
OPENEYE_Name	(2~{S})-2-azaniumyl-6-methylsulfanyl-hexanoate
SMILES	C(=O)(C(CCCCSC)[NH3+])[O-]
Canonical_SMILES	CSCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11/E:(9,10)/F:m/E:m/rA:26cCCCCCCCN+OO-SHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;3.8301,-3.366,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI50710_s0_p7;ChEBI58832_s0;ChEBI134632;ChEBI136998_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50710_s0_p7.sdf