CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50767_s0 (14534)

Formula C₇H₁₅NO₄S

MW 209.26

InChIKey QUWOJKUKIVDGKY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 6

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 -2.06

logP 1.0533

PSA 106.3

MR 49.4808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.14262

PM7_Total_Energy_ev -2605.06267

PM7_Electronic_Energy_ev -14329.74816

PM7_Dipole_Debye 2.77086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 239.99

PM7_COSMO_Volue_cubic_ang 253.98

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.674

PM7_Global_Hardness_ev 4.337

PM7_Global_Softness_ev 0.23057412958266083

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -1.08425

PM7_Electrophilicity_ev 2.05113258012451

OPENEYE_Name (2~{S})-2-(dihydroxyamino)-6-methylsulfanyl-hexanoic acid

SMILES C(=O)(C(CCCCSC)N(O)O)O

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

InChI 1/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13/E:(9,10)(11,12)/F:2,3,4,5,6,7,1,8,10,9,11,12,13/E:(11,12)/rA:28cCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s8;s8;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;3.8301,-3.366,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.933,-.616,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;

Duplicates ChEBI50767_s0;ChEBI137027

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.sdf

Formula	C₇H₁₅NO₄S
MW	209.26
InChIKey	QUWOJKUKIVDGKY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	6
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	-2.06
logP	1.0533
PSA	106.3
MR	49.4808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.14262
PM7_Total_Energy_ev	-2605.06267
PM7_Electronic_Energy_ev	-14329.74816
PM7_Dipole_Debye	2.77086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	239.99
PM7_COSMO_Volue_cubic_ang	253.98
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.674
PM7_Global_Hardness_ev	4.337
PM7_Global_Softness_ev	0.23057412958266083
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-1.08425
PM7_Electrophilicity_ev	2.05113258012451
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-6-methylsulfanyl-hexanoic acid
SMILES	C(=O)(C(CCCCSC)N(O)O)O
Canonical_SMILES	CSCCCC[C@@H](C(=O)O)N(O)O
InChI	1/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10,11,12,13/E:(9,10)(11,12)/F:2,3,4,5,6,7,1,8,10,9,11,12,13/E:(11,12)/rA:28cCCCCCCCNOOOOSHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s7;d1;s1;s8;s8;s2s6;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;/rC:;4.6962,-3.866,0;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.7321,0;-.5,-2.5981,0;3.8301,-3.366,0;4.4462,-4.299,0;4.9462,-3.433,0;5.1292,-4.116,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.933,-.616,0;-.25,1.299,0;-2.25,-2.1651,0;-.75,-3.0311,0;
Duplicates	ChEBI50767_s0;ChEBI137027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050750-0000050999/ChEBI50767_s0.sdf