CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50712_s0_p0 (14507)

Formula C₉H₁₉NO₂S

MW 205.31

InChIKey NBXNZQFZGOQQPE-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 8

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 -0.96

logP 2.4121

PSA 88.62

MR 57.4472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.24323

PM7_Total_Energy_ev -2316.56253

PM7_Electronic_Energy_ev -13415.07734

PM7_Dipole_Debye 2.99306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 258.87

PM7_COSMO_Volue_cubic_ang 272.22

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.1195

PM7_Electronigativity_ev 4.1195

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 1.9571306942682505

OPENEYE_Name (2~{S})-2-amino-8-methylsulfanyl-octanoic acid

SMILES C(=O)(C(CCCCCCSC)N)O

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

InChI 1/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(11,12)/F:2,3,4,5,6,7,8,9,1,10,12,11,13/rA:32cCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;/rC:;-4.5,-7.7942,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4,-6.9282,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;

Duplicates ChEBI50712_s0_p0;ChEBI137002_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.sdf

Formula	C₉H₁₉NO₂S
MW	205.31
InChIKey	NBXNZQFZGOQQPE-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	8
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	-0.96
logP	2.4121
PSA	88.62
MR	57.4472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.24323
PM7_Total_Energy_ev	-2316.56253
PM7_Electronic_Energy_ev	-13415.07734
PM7_Dipole_Debye	2.99306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	258.87
PM7_COSMO_Volue_cubic_ang	272.22
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.1195
PM7_Electronigativity_ev	4.1195
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	1.9571306942682505
OPENEYE_Name	(2~{S})-2-amino-8-methylsulfanyl-octanoic acid
SMILES	C(=O)(C(CCCCCCSC)N)O
Canonical_SMILES	CSCCCCCC[C@@H](C(=O)O)N
InChI	1/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(11,12)/F:2,3,4,5,6,7,8,9,1,10,12,11,13/rA:32cCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s12;/rC:;-4.5,-7.7942,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-3.5,-6.0622,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4,-6.9282,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;
Duplicates	ChEBI50712_s0_p0;ChEBI137002_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p0.sdf