CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39390_p0 (12740)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey IFERABFGYYJODC-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 0.9928

PSA 108.85

MR 53.84

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.45444

PM7_Total_Energy_ev -2461.8113

PM7_Electronic_Energy_ev -14321.05651

PM7_Dipole_Debye 2.20705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.861

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 233.22

PM7_COSMO_Volue_cubic_ang 260.19

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 8.861

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.405159133108971

OPENEYE_Name (2~{R})-2-amino-3-(3-hydroxy-1,1-dimethyl-propyl)sulfanyl-propanoic acid

SMILES C(=O)(C(CSC(C)(C)CCO)N)O

Canonical_SMILES OCCC(SC[C@@H](C(=O)O)N)(C)C

InChI 1/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,12,10,11,13/E:(1,2)(11,12)/F:2,3,4,5,6,7,1,8,9,12,11,10,13/E:(1,2)/rA:30cCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s3s4;s7;d1;s1;s5;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s11;s12;/rC:;-3.9641,1.134,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.0981,2.366,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.5981,3.2321,0;-2.2321,.134,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-4.0311,.0179,0;-3.1651,-.4821,0;-3.8481,-.6651,0;-3.0311,1.75,0;-2.1651,1.25,0;-1.6651,2.116,0;-2.5311,2.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-1.0981,3.2321,0;

Duplicates ChEBI39390_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	IFERABFGYYJODC-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	0.9928
PSA	108.85
MR	53.84
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.45444
PM7_Total_Energy_ev	-2461.8113
PM7_Electronic_Energy_ev	-14321.05651
PM7_Dipole_Debye	2.20705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.861
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	233.22
PM7_COSMO_Volue_cubic_ang	260.19
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	8.861
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.405159133108971
OPENEYE_Name	(2~{R})-2-amino-3-(3-hydroxy-1,1-dimethyl-propyl)sulfanyl-propanoic acid
SMILES	C(=O)(C(CSC(C)(C)CCO)N)O
Canonical_SMILES	OCCC(SC[C@@H](C(=O)O)N)(C)C
InChI	1/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H17NO3S/c1-8(2,3-4-10)13-5-6(9)7(11)12/h6,10H,3-5,9H2,1-2H3,(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,12,10,11,13/E:(1,2)(11,12)/F:2,3,4,5,6,7,1,8,9,12,11,10,13/E:(1,2)/rA:30cCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s3s4;s7;d1;s1;s5;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s11;s12;/rC:;-3.9641,1.134,0;-3.5981,-.2321,0;-2.5981,1.5,0;-2.0981,2.366,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-1.5981,3.2321,0;-2.2321,.134,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-4.0311,.0179,0;-3.1651,-.4821,0;-3.8481,-.6651,0;-3.0311,1.75,0;-2.1651,1.25,0;-1.6651,2.116,0;-2.5311,2.616,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-.25,1.299,0;-1.0981,3.2321,0;
Duplicates	ChEBI39390_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p0.sdf