CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50712_s0_p7 (14508)

Formula C₉H₁₉NO₂S

MW 205.31

InChIKey NBXNZQFZGOQQPE-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.995

PSA 90.24

MR 58.7049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.22273

PM7_Total_Energy_ev -2315.47432

PM7_Electronic_Energy_ev -13451.19582

PM7_Dipole_Debye 10.98017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 256.57

PM7_COSMO_Volue_cubic_ang 267.83

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 1.961385655784981

OPENEYE_Name (2~{S})-2-azaniumyl-8-methylsulfanyl-octanoate

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

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

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/h10H

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)/p+1/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(11,12)/F:m/E:m/rA:32cCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;6.4282,-4.866,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.6962,-3.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.5622,-4.366,0;6.6782,-4.433,0;6.1782,-5.299,0;6.8612,-5.116,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.0801,-2.933,0;.116,-1.799,0;.616,-.933,0;4.4462,-4.299,0;4.9462,-3.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI50712_s0_p7;ChEBI58834_s0;ChEBI134634;ChEBI137002_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.sdf

Formula	C₉H₁₉NO₂S
MW	205.31
InChIKey	NBXNZQFZGOQQPE-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.995
PSA	90.24
MR	58.7049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.22273
PM7_Total_Energy_ev	-2315.47432
PM7_Electronic_Energy_ev	-13451.19582
PM7_Dipole_Debye	10.98017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	256.57
PM7_COSMO_Volue_cubic_ang	267.83
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	1.961385655784981
OPENEYE_Name	(2~{S})-2-azaniumyl-8-methylsulfanyl-octanoate
SMILES	C(=O)(C(CCCCCCSC)[NH3+])[O-]
Canonical_SMILES	CSCCCCCC[C@@H](C(=O)O)[NH3+]
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/h10H
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)/p+1/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(11,12)/F:m/E:m/rA:32cCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;6.4282,-4.866,0;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.6962,-3.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;5.5622,-4.366,0;6.6782,-4.433,0;6.1782,-5.299,0;6.8612,-5.116,0;1.8481,-2.799,0;2.3481,-1.933,0;2.7141,-3.299,0;3.2141,-2.433,0;.9821,-2.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.0801,-2.933,0;.116,-1.799,0;.616,-.933,0;4.4462,-4.299,0;4.9462,-3.433,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI50712_s0_p7;ChEBI58834_s0;ChEBI134634;ChEBI137002_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50712_s0_p7.sdf