CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39390_p7 (12741)

Formula C₈H₁₇NO₃S

MW 207.29

InChIKey IFERABFGYYJODC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -0.4243

PSA 110.47

MR 55.0977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.42821

PM7_Total_Energy_ev -2460.96123

PM7_Electronic_Energy_ev -14892.51257

PM7_Dipole_Debye 11.79254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 219.13

PM7_COSMO_Volue_cubic_ang 251.66

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.966363754121526

OPENEYE_Name (2~{R})-2-azaniumyl-3-(3-hydroxy-1,1-dimethyl-propyl)sulfanyl-propanoate

SMILES C(=O)(C(CSC(C)(C)CCO)[NH3+])[O-]

Canonical_SMILES OCCC(SC[C@@H](C(=O)O)[NH3+])(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/h9H

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)/p+1/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:m/E:m/rA:30cCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s3s4;s7;d1;s1;s5;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s12;s9;/rC:;-3.9641,1.134,0;-2.5981,1.5,0;-3.5981,-.2321,0;-4.0981,-1.0981,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4.5981,-1.9641,0;-2.2321,.134,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;-3.0311,1.75,0;-2.3481,1.933,0;-2.1651,1.25,0;-4.0311,.0179,0;-3.1651,-.4821,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-4.3481,-2.3971,0;.799,-1.616,0;

Duplicates ChEBI39390_p7;ChEBI156141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.sdf

Formula	C₈H₁₇NO₃S
MW	207.29
InChIKey	IFERABFGYYJODC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-0.4243
PSA	110.47
MR	55.0977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.42821
PM7_Total_Energy_ev	-2460.96123
PM7_Electronic_Energy_ev	-14892.51257
PM7_Dipole_Debye	11.79254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	219.13
PM7_COSMO_Volue_cubic_ang	251.66
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.966363754121526
OPENEYE_Name	(2~{R})-2-azaniumyl-3-(3-hydroxy-1,1-dimethyl-propyl)sulfanyl-propanoate
SMILES	C(=O)(C(CSC(C)(C)CCO)[NH3+])[O-]
Canonical_SMILES	OCCC(SC[C@@H](C(=O)O)[NH3+])(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/h9H
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)/p+1/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:m/E:m/rA:30cCCCCCCCCN+OO-OSHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s2s3s4;s7;d1;s1;s5;s6s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s12;s9;/rC:;-3.9641,1.134,0;-2.5981,1.5,0;-3.5981,-.2321,0;-4.0981,-1.0981,0;-1.366,-.366,0;-.5,-.866,0;-3.0981,.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-4.5981,-1.9641,0;-2.2321,.134,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;-3.0311,1.75,0;-2.3481,1.933,0;-2.1651,1.25,0;-4.0311,.0179,0;-3.1651,-.4821,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;-4.3481,-2.3971,0;.799,-1.616,0;
Duplicates	ChEBI39390_p7;ChEBI156141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39390_p7.sdf