CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50762_s0 (14530)

Formula C₉H₁₉NO₃S

MW 221.31

InChIKey CGCGAIDHWUSRHO-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.68

logP 2.1228

PSA 94.86

MR 58.271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.28617

PM7_Total_Energy_ev -2610.62246

PM7_Electronic_Energy_ev -15229.05042

PM7_Dipole_Debye 3.54544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 270.25

PM7_COSMO_Volue_cubic_ang 285.58

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.671

PM7_Global_Hardness_ev 4.3355

PM7_Global_Softness_ev 0.23065390381732212

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.083875

PM7_Electrophilicity_ev 1.959982268481144

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

SMILES C(=O)(C(CCCCCCSC)NO)O

Canonical_SMILES CSCCCCCC[C@@H](C(=O)O)NO

InChI 1/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,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/E:(11,12)/F:2,3,4,5,6,7,8,9,1,10,12,11,13,14/rA:33cCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s10;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/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;-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;-.25,1.299,0;.799,-2.616,0;

Duplicates ChEBI50762_s0;ChEBI137024

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.sdf

Formula	C₉H₁₉NO₃S
MW	221.31
InChIKey	CGCGAIDHWUSRHO-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.68
logP	2.1228
PSA	94.86
MR	58.271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.28617
PM7_Total_Energy_ev	-2610.62246
PM7_Electronic_Energy_ev	-15229.05042
PM7_Dipole_Debye	3.54544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	270.25
PM7_COSMO_Volue_cubic_ang	285.58
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.671
PM7_Global_Hardness_ev	4.3355
PM7_Global_Softness_ev	0.23065390381732212
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.083875
PM7_Electrophilicity_ev	1.959982268481144
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-8-methylsulfanyl-octanoic acid
SMILES	C(=O)(C(CCCCCCSC)NO)O
Canonical_SMILES	CSCCCCCC[C@@H](C(=O)O)NO
InChI	1/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,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/E:(11,12)/F:2,3,4,5,6,7,8,9,1,10,12,11,13,14/rA:33cCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;d1;s1;s10;s2s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/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;-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;-.25,1.299,0;.799,-2.616,0;
Duplicates	ChEBI50762_s0;ChEBI137024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50762_s0.sdf