CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50713_s0_p7 (14510)

Formula C₁₀H₂₁NO₂S

MW 219.34

InChIKey GYYOKOIBHIWNHE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 9

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 0.25

logP 1.3851

PSA 90.24

MR 63.5119

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.04605

PM7_Total_Energy_ev -2465.43657

PM7_Electronic_Energy_ev -14548.30895

PM7_Dipole_Debye 11.18419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 282.21

PM7_COSMO_Volue_cubic_ang 290.55

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.64

PM7_Global_Hardness_ev 4.32

PM7_Global_Softness_ev 0.23148148148148148

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.08

PM7_Electrophilicity_ev 1.9981510416666666

OPENEYE_Name (2~{S})-2-azaniumyl-9-methylsulfanyl-nonanoate

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

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

InChI 1/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h11H

InChI_3D 1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14/E:(12,13)/F:m/E:m/rA:35cCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-8.2942,3.634,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-6.5622,2.634,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-7.4282,3.134,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;-3.7141,1.567,0;-4.2141,.701,0;-3.3481,.201,0;-2.8481,1.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-2.4821,-.299,0;-1.9821,.567,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.616,-.799,0;-1.116,.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates ChEBI50713_s0_p7;ChEBI58835_s0;ChEBI134635;ChEBI137004_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.sdf

Formula	C₁₀H₂₁NO₂S
MW	219.34
InChIKey	GYYOKOIBHIWNHE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	9
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	0.25
logP	1.3851
PSA	90.24
MR	63.5119
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.04605
PM7_Total_Energy_ev	-2465.43657
PM7_Electronic_Energy_ev	-14548.30895
PM7_Dipole_Debye	11.18419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	282.21
PM7_COSMO_Volue_cubic_ang	290.55
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.64
PM7_Global_Hardness_ev	4.32
PM7_Global_Softness_ev	0.23148148148148148
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.08
PM7_Electrophilicity_ev	1.9981510416666666
OPENEYE_Name	(2~{S})-2-azaniumyl-9-methylsulfanyl-nonanoate
SMILES	C(=O)(C(CCCCCCCSC)[NH3+])[O-]
Canonical_SMILES	CSCCCCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h11H
InChI_3D	1S/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14/E:(12,13)/F:m/E:m/rA:35cCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s10;d1;s1;s2s9;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-8.2942,3.634,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-6.5622,2.634,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-7.4282,3.134,0;-8.0442,4.067,0;-8.5442,3.201,0;-8.7272,3.884,0;-3.7141,1.567,0;-4.2141,.701,0;-3.3481,.201,0;-2.8481,1.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-2.4821,-.299,0;-1.9821,.567,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.616,-.799,0;-1.116,.067,0;-6.3122,3.067,0;-6.8122,2.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	ChEBI50713_s0_p7;ChEBI58835_s0;ChEBI134635;ChEBI137004_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p7.sdf