CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183205_p7 (98069)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey AMPHKYRLSOPVBX-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.8812

PSA 92.71

MR 44.2422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.47787

PM7_Total_Energy_ev -1837.77251

PM7_Electronic_Energy_ev -9082.65726

PM7_Dipole_Debye 10.49746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 195.47

PM7_COSMO_Volue_cubic_ang 201.11

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.3131687582562748

OPENEYE_Name (2~{R})-2-(allylammonio)-3-sulfanyl-propanoate

SMILES C=CC[NH2+]C(C(=O)[O-])CS

Canonical_SMILES OC(=O)[C@@H]([NH2+]CC=C)CS

InChI 1/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:d1;;s2;;s3s5;s4s6;d3;s3;s5;s1;s1;s2;s4;s4;s5;s5;s6;s7;s10;s7;/rC:;1,0,0;1.634,3.0981,0;1.5,.866,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.634,4.0981,0;.7679,2.5981,0;3.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;1.567,1.9821,0;3.25,4.7631,0;2.433,1.4821,0;

Duplicates ChEBI183205_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	AMPHKYRLSOPVBX-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.8812
PSA	92.71
MR	44.2422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.47787
PM7_Total_Energy_ev	-1837.77251
PM7_Electronic_Energy_ev	-9082.65726
PM7_Dipole_Debye	10.49746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	195.47
PM7_COSMO_Volue_cubic_ang	201.11
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.3131687582562748
OPENEYE_Name	(2~{R})-2-(allylammonio)-3-sulfanyl-propanoate
SMILES	C=CC[NH2+]C(C(=O)[O-])CS
Canonical_SMILES	OC(=O)[C@@H]([NH2+]CC=C)CS
InChI	1/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:d1;;s2;;s3s5;s4s6;d3;s3;s5;s1;s1;s2;s4;s4;s5;s5;s6;s7;s10;s7;/rC:;1,0,0;1.634,3.0981,0;1.5,.866,0;3,3.4641,0;2.5,2.5981,0;2,1.7321,0;1.634,4.0981,0;.7679,2.5981,0;3.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;1.567,1.9821,0;3.25,4.7631,0;2.433,1.4821,0;
Duplicates	ChEBI183205_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p7.sdf