CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50769_s0 (14536)

Formula C₉H₁₉NO₄S

MW 237.31

InChIKey BMIHHOYYQXWVEG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 12

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 1.8335

PSA 106.3

MR 59.0948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.6622

PM7_Total_Energy_ev -2904.95697

PM7_Electronic_Energy_ev -17276.11793

PM7_Dipole_Debye 3.5023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 277.31

PM7_COSMO_Volue_cubic_ang 296.55

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.1665

PM7_Electronigativity_ev 4.1665

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 2.0020438530734634

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

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

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

InChI 1/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15/E:(11,12)(13,14)/F:2,3,4,5,6,7,8,9,1,10,12,11,13,14,15/E:(13,14)/rA:34cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s10;s10;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/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;.366,-2.366,0;1.2321,-.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;-.25,1.299,0;.799,-2.616,0;1.6651,-1.116,0;

Duplicates ChEBI50769_s0;ChEBI137029

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.sdf

Formula	C₉H₁₉NO₄S
MW	237.31
InChIKey	BMIHHOYYQXWVEG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	12
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	1.8335
PSA	106.3
MR	59.0948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.6622
PM7_Total_Energy_ev	-2904.95697
PM7_Electronic_Energy_ev	-17276.11793
PM7_Dipole_Debye	3.5023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	277.31
PM7_COSMO_Volue_cubic_ang	296.55
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.1665
PM7_Electronigativity_ev	4.1665
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	2.0020438530734634
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-8-methylsulfanyl-octanoic acid
SMILES	C(=O)(C(CCCCCCSC)N(O)O)O
Canonical_SMILES	CSCCCCCC[C@@H](C(=O)O)N(O)O
InChI	1/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14,15/E:(11,12)(13,14)/F:2,3,4,5,6,7,8,9,1,10,12,11,13,14,15/E:(13,14)/rA:34cCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s10;s10;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/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;.366,-2.366,0;1.2321,-.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;-.25,1.299,0;.799,-2.616,0;1.6651,-1.116,0;
Duplicates	ChEBI50769_s0;ChEBI137029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50769_s0.sdf