CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50713_s0_p0 (14509)

Formula C₁₀H₂₁NO₂S

MW 219.34

InChIKey GYYOKOIBHIWNHE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 34

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 2.8022

PSA 88.62

MR 62.2542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.85496

PM7_Total_Energy_ev -2466.5166

PM7_Electronic_Energy_ev -14530.86606

PM7_Dipole_Debye 2.91379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev 0.193

PM7_COSMO_Area_square_ang 283.38

PM7_COSMO_Volue_cubic_ang 293.42

PM7_Electron_Affinity_ev -0.193

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 1.9715607279250087

OPENEYE_Name (2~{S})-2-amino-9-methylsulfanyl-nonanoic acid

SMILES C(=O)(C(CCCCCCCSC)N)O

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

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/h12H

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)/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:2,3,4,5,6,7,8,9,10,1,11,13,12,14/rA:35cCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-5,-8.6603,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4.5,-7.7942,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI50713_s0_p0;ChEBI137004_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.sdf

Formula	C₁₀H₂₁NO₂S
MW	219.34
InChIKey	GYYOKOIBHIWNHE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	34
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	2.8022
PSA	88.62
MR	62.2542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.85496
PM7_Total_Energy_ev	-2466.5166
PM7_Electronic_Energy_ev	-14530.86606
PM7_Dipole_Debye	2.91379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	0.193
PM7_COSMO_Area_square_ang	283.38
PM7_COSMO_Volue_cubic_ang	293.42
PM7_Electron_Affinity_ev	-0.193
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	1.9715607279250087
OPENEYE_Name	(2~{S})-2-amino-9-methylsulfanyl-nonanoic acid
SMILES	C(=O)(C(CCCCCCCSC)N)O
Canonical_SMILES	CSCCCCCCC[C@@H](C(=O)O)N
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/h12H
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)/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:2,3,4,5,6,7,8,9,10,1,11,13,12,14/rA:35cCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHH/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;s13;/rC:;-5,-8.6603,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4.5,-7.7942,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI50713_s0_p0;ChEBI137004_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50713_s0_p0.sdf