CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194751_s0_p7 (107933)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey PMQQFSDIECYOQV-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP 1.0551

PSA 79.21

MR 45.9222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.03655

PM7_Total_Energy_ev -1838.44938

PM7_Electronic_Energy_ev -9579.66043

PM7_Dipole_Debye 9.17174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 175.38

PM7_COSMO_Volue_cubic_ang 189.36

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -5.361

PM7_Electronigativity_ev 5.361

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 3.5272853460972016

OPENEYE_Name (4~{R})-5,5-dimethylthiazolidin-3-ium-4-carboxylate

SMILES C(=O)(C1C(SC[NH2+]1)(C)C)[O-]

Canonical_SMILES OC(=O)[C@H]1[NH2+]CSC1(C)C

InChI 1/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/p+1/t4-/m1/s1

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:;s1;s3;s4;s4;s2s3;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.5007,1.5426,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI194751_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	PMQQFSDIECYOQV-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	1.0551
PSA	79.21
MR	45.9222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.03655
PM7_Total_Energy_ev	-1838.44938
PM7_Electronic_Energy_ev	-9579.66043
PM7_Dipole_Debye	9.17174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	175.38
PM7_COSMO_Volue_cubic_ang	189.36
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-5.361
PM7_Electronigativity_ev	5.361
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	3.5272853460972016
OPENEYE_Name	(4~{R})-5,5-dimethylthiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1C(SC[NH2+]1)(C)C)[O-]
Canonical_SMILES	OC(=O)[C@H]1[NH2+]CSC1(C)C
InChI	1/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/p+1/t4-/m1/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:;s1;s3;s4;s4;s2s3;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.5007,1.5426,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.2404,1.5666,0;-.375,2.0678,0;-1.0583,2.2499,0;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI194751_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p7.sdf