CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194751_s0_p0 (107932)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey PMQQFSDIECYOQV-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.21

logP 0.8409

PSA 74.63

MR 44.9595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.90489

PM7_Total_Energy_ev -1839.61685

PM7_Electronic_Energy_ev -9518.61217

PM7_Dipole_Debye 1.77265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 176.84

PM7_COSMO_Volue_cubic_ang 190.59

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.6488001183431953

OPENEYE_Name (4~{R})-5,5-dimethylthiazolidine-4-carboxylic acid

SMILES C(=O)(C1C(SCN1)(C)C)O

Canonical_SMILES OC(=O)[C@H]1NCSC1(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/h8H

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

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:5,6,2,3,1,4,7,9,8,10/E:(1,2)/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:;s1;s3;s4;s4;s2s3;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s9;/rC:.1036,-.9946,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.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;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates ChEBI194751_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	PMQQFSDIECYOQV-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.21
logP	0.8409
PSA	74.63
MR	44.9595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.90489
PM7_Total_Energy_ev	-1839.61685
PM7_Electronic_Energy_ev	-9518.61217
PM7_Dipole_Debye	1.77265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	176.84
PM7_COSMO_Volue_cubic_ang	190.59
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.6488001183431953
OPENEYE_Name	(4~{R})-5,5-dimethylthiazolidine-4-carboxylic acid
SMILES	C(=O)(C1C(SCN1)(C)C)O
Canonical_SMILES	OC(=O)[C@H]1NCSC1(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/h8H
InChI_3D	1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9,10/E:(1,2)(8,9)/F:5,6,2,3,1,4,7,9,8,10/E:(1,2)/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:;s1;s3;s4;s4;s2s3;d1;s1;s2s4;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s9;/rC:.1036,-.9946,0;1.3131,.9519,0;;-.3065,.9519,0;-1.9057,.2411,0;-.8077,1.8172,0;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.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;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	ChEBI194751_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194751_s0_p0.sdf