CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2596_s0_p7_t0 (683)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey XUHLIQGRKRUKPH-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP -0.5181

PSA 101.22

MR 44.4964

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.38424

PM7_Total_Energy_ev -2132.92192

PM7_Electronic_Energy_ev -10518.26973

PM7_Dipole_Debye 8.93761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 201.76

PM7_COSMO_Volue_cubic_ang 205.14

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 2.461119375273045

OPENEYE_Name (2~{R})-3-[(~{S})-allylsulfinyl]-2-azaniumyl-propanoate

SMILES C=CCS(=O)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])C[S@@](=O)CC=C

InChI 1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/p+1/t5-,11-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,10,9,11/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OOO-SHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;;s3;s4s5d9;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;1.866,3.9641,0;1.5,.866,0;1.5,2.5981,0;1,3.4641,0;.5,4.3301,0;2.7321,3.4641,0;3,1.7321,0;1.866,4.9641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;.567,3.2141,0;.067,4.0801,0;.933,4.5801,0;.25,4.7631,0;

Duplicates ChEBI2596_s0_p7_t0;ChEBI132987_s0_t0;ChEBI173816_s0_p7_t0;ChEBI182413_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	XUHLIQGRKRUKPH-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	-0.5181
PSA	101.22
MR	44.4964
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.38424
PM7_Total_Energy_ev	-2132.92192
PM7_Electronic_Energy_ev	-10518.26973
PM7_Dipole_Debye	8.93761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	201.76
PM7_COSMO_Volue_cubic_ang	205.14
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	2.461119375273045
OPENEYE_Name	(2~{R})-3-[(~{S})-allylsulfinyl]-2-azaniumyl-propanoate
SMILES	C=CCS(=O)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C[S@@](=O)CC=C
InChI	1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/p+1/t5-,11-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,10,9,11/E:(8,9)/F:m/E:m/rA:22cCCCCCCN+OOO-SHHHHHHHHHHH/rB:d1;;s2;;s3s5;s6;d3;;s3;s4s5d9;s1;s1;s2;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;1,0,0;1.866,3.9641,0;1.5,.866,0;1.5,2.5981,0;1,3.4641,0;.5,4.3301,0;2.7321,3.4641,0;3,1.7321,0;1.866,4.9641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;.567,3.2141,0;.067,4.0801,0;.933,4.5801,0;.25,4.7631,0;
Duplicates	ChEBI2596_s0_p7_t0;ChEBI132987_s0_t0;ChEBI173816_s0_p7_t0;ChEBI182413_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2596_s0_p7_t0.sdf