CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191195_p0 (105054)

Formula C₆H₁₃NO₃S

MW 179.23

InChIKey BLOFGONIVNXZME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -1.1581

PSA 112.01

MR 42.6258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.927

PM7_Total_Energy_ev -2161.35009

PM7_Electronic_Energy_ev -11793.08148

PM7_Dipole_Debye 3.09072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 191.3

PM7_COSMO_Volue_cubic_ang 206.44

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 8.635

PM7_Global_Hardness_ev 4.3175

PM7_Global_Softness_ev 0.23161551823972207

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -1.079375

PM7_Electrophilicity_ev 2.28247368268674

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S},5~{R})-4-amino-5-methylsulfanyl-cyclopentane-1,2,3-triol

SMILES C1(C(C(C(C1SC)O)O)O)N

Canonical_SMILES CS[C@H]1[C@H](O)[C@@H]([C@@H]([C@@H]1N)O)O

InChI 1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3

InChI_3D 1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1

AuxInfo 1/0/N:6,1,2,3,4,5,7,8,9,10,11/rA:24cCCCCCCNOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-.82,-1.7406,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.9071,.2411,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-.3634,-1.9443,0;-1.2248,-2.0341,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;

Duplicates ChEBI191195_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.sdf

Formula	C₆H₁₃NO₃S
MW	179.23
InChIKey	BLOFGONIVNXZME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-1.1581
PSA	112.01
MR	42.6258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.927
PM7_Total_Energy_ev	-2161.35009
PM7_Electronic_Energy_ev	-11793.08148
PM7_Dipole_Debye	3.09072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	191.3
PM7_COSMO_Volue_cubic_ang	206.44
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	8.635
PM7_Global_Hardness_ev	4.3175
PM7_Global_Softness_ev	0.23161551823972207
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-1.079375
PM7_Electrophilicity_ev	2.28247368268674
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-amino-5-methylsulfanyl-cyclopentane-1,2,3-triol
SMILES	C1(C(C(C(C1SC)O)O)O)N
Canonical_SMILES	CS[C@H]1[C@H](O)[C@@H]([C@@H]([C@@H]1N)O)O
InChI	1/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3
InChI_3D	1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1
AuxInfo	1/0/N:6,1,2,3,4,5,7,8,9,10,11/rA:24cCCCCCCNOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;s2;s3;s4;s5s6;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s9;s10;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.8209,-.165,0;-.82,-1.7406,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.9071,.2411,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-4.0239,.2919,0;-3.6178,-.6219,0;-4.2778,-.3681,0;-.3634,-1.9443,0;-1.2248,-2.0341,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;
Duplicates	ChEBI191195_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191195_p0.sdf