CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36397_s0_p0 (11813)

Formula C₆H₉NO₄S

MW 191.2

InChIKey MHRLWUPLSHYLOK-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.96

logP -0.442

PSA 111.93

MR 46.6933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.00206

PM7_Total_Energy_ev -2403.05165

PM7_Electronic_Energy_ev -12063.84963

PM7_Dipole_Debye 2.31759

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 196.8

PM7_COSMO_Volue_cubic_ang 204.86

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.6158002851821673

OPENEYE_Name (3~{S},5~{R})-thiomorpholine-3,5-dicarboxylic acid

SMILES C(=O)(C1CSCC(N1)C(=O)O)O

Canonical_SMILES OC(=O)[C@@H]1CSC[C@@H](N1)C(=O)O

InChI 1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,5,6,1,2,7,10,8,11,9,12/E:(1,2)(3,4)(5,6)(8,10)(9,11)/rA:21cCCCCCCNOOOOSHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s10;s11;/rC:-.5954,-1.6456,0;3.4587,.3022,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;.8675,-.4975,0;-1.5798,-1.8212,0;4.1008,-.4644,0;.0489,-2.4104,0;3.8016,1.2416,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;-.1212,-2.8806,0;4.2941,1.3279,0;

Duplicates ChEBI36397_s0_p0;ChEBI36398_p0;ChEBI36399_p0;ChEBI36400_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.sdf

Formula	C₆H₉NO₄S
MW	191.2
InChIKey	MHRLWUPLSHYLOK-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.96
logP	-0.442
PSA	111.93
MR	46.6933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.00206
PM7_Total_Energy_ev	-2403.05165
PM7_Electronic_Energy_ev	-12063.84963
PM7_Dipole_Debye	2.31759
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	196.8
PM7_COSMO_Volue_cubic_ang	204.86
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.6158002851821673
OPENEYE_Name	(3~{S},5~{R})-thiomorpholine-3,5-dicarboxylic acid
SMILES	C(=O)(C1CSCC(N1)C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H]1CSC[C@@H](N1)C(=O)O
InChI	1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:3,4,5,6,1,2,7,10,8,11,9,12/E:(1,2)(3,4)(5,6)(8,10)(9,11)/rA:21cCCCCCCNOOOOSHHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s10;s11;/rC:-.5954,-1.6456,0;3.4587,.3022,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;.8675,-.4975,0;-1.5798,-1.8212,0;4.1008,-.4644,0;.0489,-2.4104,0;3.8016,1.2416,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;.8675,-.9975,0;-.1212,-2.8806,0;4.2941,1.3279,0;
Duplicates	ChEBI36397_s0_p0;ChEBI36398_p0;ChEBI36399_p0;ChEBI36400_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p0.sdf