CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191198 (105056)

Formula C₆H₁₃NO₄S

MW 195.23

InChIKey ZJFKRRRXLLAUHQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -1.2769

PSA 122.99

MR 43.3123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.01268

PM7_Total_Energy_ev -2456.33317

PM7_Electronic_Energy_ev -13679.6695

PM7_Dipole_Debye 4.5265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 0.653

PM7_COSMO_Area_square_ang 196.6

PM7_COSMO_Volue_cubic_ang 215.48

PM7_Electron_Affinity_ev -0.653

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 9.74

PM7_Global_Hardness_ev 4.87

PM7_Global_Softness_ev 0.2053388090349076

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -1.2175

PM7_Electrophilicity_ev 1.8257791581108829

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

SMILES C1(C(C(C(C1S(=O)C)O)O)O)N

Canonical_SMILES C[S@@](=O)[C@@H]1[C@@H](N)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3

InChI_3D 1S/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+,12+/m0/s1

AuxInfo 1/0/N:6,1,2,3,4,5,7,9,10,11,8,12/rA:25cCCCCCCNOOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;;s2;s3;s4;s5s6d8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.0303,1.134,0;-.82,-1.7406,0;-2.3269,-.4487,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.2217,.5457,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.7362,1.5384,0;-3.3245,.7297,0;-3.4347,1.4282,0;-.3634,-1.9443,0;-1.2248,-2.0341,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;

Duplicates ChEBI191198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.sdf

Formula	C₆H₁₃NO₄S
MW	195.23
InChIKey	ZJFKRRRXLLAUHQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-1.2769
PSA	122.99
MR	43.3123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.01268
PM7_Total_Energy_ev	-2456.33317
PM7_Electronic_Energy_ev	-13679.6695
PM7_Dipole_Debye	4.5265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	0.653
PM7_COSMO_Area_square_ang	196.6
PM7_COSMO_Volue_cubic_ang	215.48
PM7_Electron_Affinity_ev	-0.653
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	9.74
PM7_Global_Hardness_ev	4.87
PM7_Global_Softness_ev	0.2053388090349076
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-1.2175
PM7_Electrophilicity_ev	1.8257791581108829
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-amino-5-[(~{R})-methylsulfinyl]cyclopentane-1,2,3-triol
SMILES	C1(C(C(C(C1S(=O)C)O)O)O)N
Canonical_SMILES	C[S@@](=O)[C@@H]1[C@@H](N)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3
InChI_3D	1S/C6H13NO4S/c1-12(11)6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+,12+/m0/s1
AuxInfo	1/0/N:6,1,2,3,4,5,7,9,10,11,8,12/rA:25cCCCCCCNOOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;;s1;;s2;s3;s4;s5s6d8;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s9;s10;s11;/rC:-1.0014,0,0;;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.0303,1.134,0;-.82,-1.7406,0;-2.3269,-.4487,0;1.7112,-.3665,0;1.1882,2.4666,0;-1.6745,2.8406,0;-2.2217,.5457,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;-2.7362,1.5384,0;-3.3245,.7297,0;-3.4347,1.4282,0;-.3634,-1.9443,0;-1.2248,-2.0341,0;1.865,-.8422,0;1.6882,2.4661,0;-1.521,3.3164,0;
Duplicates	ChEBI191198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191198.sdf