CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183205_p0 (98068)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey AMPHKYRLSOPVBX-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP 0.5359

PSA 88.13

MR 42.9845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.48148

PM7_Total_Energy_ev -1838.295

PM7_Electronic_Energy_ev -9000.17774

PM7_Dipole_Debye 4.72112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 198.16

PM7_COSMO_Volue_cubic_ang 202.48

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.4313984447539463

OPENEYE_Name (2~{R})-2-(allylamino)-3-sulfanyl-propanoic acid

SMILES C=CCNC(C(=O)O)CS

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

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

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10/E:(8,9)/F:1,2,4,5,6,3,7,9,8,10/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s4s6;d3;s3;s5;s1;s1;s2;s4;s4;s5;s5;s6;s7;s9;s10;/rC:;1,0,0;3,2.7321,0;1.5,.866,0;4,1.7321,0;3,1.7321,0;2,1.7321,0;2.134,3.2321,0;3.866,3.2321,0;5,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;4,1.2321,0;4,2.2321,0;3,1.2321,0;1.75,2.1651,0;3.866,3.7321,0;5.25,1.299,0;

Duplicates ChEBI183205_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	AMPHKYRLSOPVBX-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	0.5359
PSA	88.13
MR	42.9845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.48148
PM7_Total_Energy_ev	-1838.295
PM7_Electronic_Energy_ev	-9000.17774
PM7_Dipole_Debye	4.72112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	198.16
PM7_COSMO_Volue_cubic_ang	202.48
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.4313984447539463
OPENEYE_Name	(2~{R})-2-(allylamino)-3-sulfanyl-propanoic acid
SMILES	C=CCNC(C(=O)O)CS
Canonical_SMILES	OC(=O)[C@@H](NCC=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/h8H
InChI_3D	1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10/E:(8,9)/F:1,2,4,5,6,3,7,9,8,10/rA:21cCCCCCCNOOSHHHHHHHHHHH/rB:d1;;s2;;s3s5;s4s6;d3;s3;s5;s1;s1;s2;s4;s4;s5;s5;s6;s7;s9;s10;/rC:;1,0,0;3,2.7321,0;1.5,.866,0;4,1.7321,0;3,1.7321,0;2,1.7321,0;2.134,3.2321,0;3.866,3.2321,0;5,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;4,1.2321,0;4,2.2321,0;3,1.2321,0;1.75,2.1651,0;3.866,3.7321,0;5.25,1.299,0;
Duplicates	ChEBI183205_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183205_p0.sdf