CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17195_s0_p0 (6211)

Formula C₅H₉NO₂S

MW 147.19

InChIKey JOKIQGQOKXGHDV-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

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 -3.5

logP 0.1048

PSA 74.63

MR 40.1145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.43232

PM7_Total_Energy_ev -1689.65874

PM7_Electronic_Energy_ev -7864.61938

PM7_Dipole_Debye 1.26122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.312

PM7_COSMO_Area_square_ang 165.81

PM7_COSMO_Volue_cubic_ang 168.51

PM7_Electron_Affinity_ev 0.312

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.465112670713202

OPENEYE_Name (3~{R})-thiomorpholine-3-carboxylic acid

SMILES C(=O)(C1CSCCN1)O

Canonical_SMILES OC(=O)[C@@H]1CSCCN1

InChI 1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:;s2;;s1s4;s2s5;d1;s1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;.8675,-.9975,0;4.2941,1.3279,0;

Duplicates ChEBI17195_s0_p0;ChEBI36394_p0;ChEBI36395_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	JOKIQGQOKXGHDV-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
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	-3.5
logP	0.1048
PSA	74.63
MR	40.1145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.43232
PM7_Total_Energy_ev	-1689.65874
PM7_Electronic_Energy_ev	-7864.61938
PM7_Dipole_Debye	1.26122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.312
PM7_COSMO_Area_square_ang	165.81
PM7_COSMO_Volue_cubic_ang	168.51
PM7_Electron_Affinity_ev	0.312
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.465112670713202
OPENEYE_Name	(3~{R})-thiomorpholine-3-carboxylic acid
SMILES	C(=O)(C1CSCCN1)O
Canonical_SMILES	OC(=O)[C@@H]1CSCCN1
InChI	1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:2,3,4,5,1,6,8,7,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:;s2;;s1s4;s2s5;d1;s1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s8;/rC:3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;.8675,-.9975,0;4.2941,1.3279,0;
Duplicates	ChEBI17195_s0_p0;ChEBI36394_p0;ChEBI36395_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17195_s0_p0.sdf