CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184285_s0_p0 (99026)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey UFRVABODKAYFCB-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 5

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 -0.62

logP 1.0993

PSA 88.62

MR 43.0262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.12714

PM7_Total_Energy_ev -1866.67835

PM7_Electronic_Energy_ev -9260.48609

PM7_Dipole_Debye 2.1243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 198.47

PM7_COSMO_Volue_cubic_ang 203.01

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 2.310999306037474

OPENEYE_Name (2~{S})-3-(2-aminoethylsulfanyl)-2-methyl-propanoic acid

SMILES C(=O)(C(C)CSCCN)O

Canonical_SMILES C[C@@H](C(=O)O)CSCCN

InChI 1/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:2,3,4,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s3;d1;s1;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-1.366,-.366,0;-.5,-.866,0;-4.8301,1.634,0;1,0,0;-.5,.866,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-3.3481,.201,0;-2.8481,1.067,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-4.8301,2.134,0;-5.2631,1.384,0;-.25,1.299,0;

Duplicates ChEBI184285_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	UFRVABODKAYFCB-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	5
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	-0.62
logP	1.0993
PSA	88.62
MR	43.0262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.12714
PM7_Total_Energy_ev	-1866.67835
PM7_Electronic_Energy_ev	-9260.48609
PM7_Dipole_Debye	2.1243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	198.47
PM7_COSMO_Volue_cubic_ang	203.01
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	2.310999306037474
OPENEYE_Name	(2~{S})-3-(2-aminoethylsulfanyl)-2-methyl-propanoic acid
SMILES	C(=O)(C(C)CSCCN)O
Canonical_SMILES	C[C@@H](C(=O)O)CSCCN
InChI	1/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H13NO2S/c1-5(6(8)9)4-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(8,9)/F:2,3,4,5,6,1,7,9,8,10/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;s3;;s1s2s5;s3;d1;s1;s4s5;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s9;/rC:;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-1.366,-.366,0;-.5,-.866,0;-4.8301,1.634,0;1,0,0;-.5,.866,0;-2.2321,.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-3.3481,.201,0;-2.8481,1.067,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;-4.8301,2.134,0;-5.2631,1.384,0;-.25,1.299,0;
Duplicates	ChEBI184285_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184285_s0_p0.sdf