CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34960 (11387)

Formula C₇H₁₃NO₄S

MW 207.24

InChIKey NAYOYSKSFGMFOB-CLBBIOQLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.86

logP -0.3079

PSA 111.93

MR 49.2893

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.05158

PM7_Total_Energy_ev -2580.30769

PM7_Electronic_Energy_ev -14174.3849

PM7_Dipole_Debye 1.67285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 220.93

PM7_COSMO_Volue_cubic_ang 244.75

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.186611459058223

OPENEYE_Name (2~{R})-2-acetamido-3-(2-hydroxyethylsulfanyl)propanoic acid

SMILES C(=O)(C)NC(C(=O)O)CSCCO

Canonical_SMILES CC(=O)N[C@H](C(=O)O)CSCCO

InChI 1/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/f/h8,11H

InChI_3D 1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,7,2,8,12,9,10,11,13/E:(11,12)/F:3,4,5,6,1,7,2,8,12,9,11,10,13/rA:26cCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s1;;s4;;s2s6;s1s7;d1;d2;s2;s4;s5s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;-.866,2.2321,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;2.5,6.0622,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;3,6.0622,0;

Duplicates ChEBI34960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.sdf

Formula	C₇H₁₃NO₄S
MW	207.24
InChIKey	NAYOYSKSFGMFOB-CLBBIOQLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.86
logP	-0.3079
PSA	111.93
MR	49.2893
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.05158
PM7_Total_Energy_ev	-2580.30769
PM7_Electronic_Energy_ev	-14174.3849
PM7_Dipole_Debye	1.67285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	220.93
PM7_COSMO_Volue_cubic_ang	244.75
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.186611459058223
OPENEYE_Name	(2~{R})-2-acetamido-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CSCCO
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CSCCO
InChI	1/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/f/h8,11H
InChI_3D	1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,7,2,8,12,9,10,11,13/E:(11,12)/F:3,4,5,6,1,7,2,8,12,9,11,10,13/rA:26cCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s1;;s4;;s2s6;s1s7;d1;d2;s2;s4;s5s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s11;s12;/rC:;-.866,2.2321,0;-.5,-.866,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;2.5,6.0622,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;3,6.0622,0;
Duplicates	ChEBI34960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34960.sdf