CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50711_s0_p0 (14505)

Formula C₈H₁₇NO₂S

MW 191.29

InChIKey UKDJCWUSWYBRDM-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 7

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 -1.45

logP 2.022

PSA 88.62

MR 52.6402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.40492

PM7_Total_Energy_ev -2166.60874

PM7_Electronic_Energy_ev -12041.51648

PM7_Dipole_Debye 1.48449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 238.69

PM7_COSMO_Volue_cubic_ang 251.52

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.163

PM7_Electronigativity_ev 4.163

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 1.9989122260668974

OPENEYE_Name (2~{S})-2-amino-7-methylsulfanyl-heptanoic acid

SMILES C(=O)(C(CCCCCSC)N)O

Canonical_SMILES CSCCCCC[C@@H](C(=O)O)N

InChI 1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(10,11)/F:2,3,4,5,6,7,8,1,9,11,10,12/rA:29cCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;/rC:;5.5622,-4.366,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;3.8301,-3.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;.616,-.933,0;.116,-1.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates ChEBI50711_s0_p0;ChEBI136999_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.sdf

Formula	C₈H₁₇NO₂S
MW	191.29
InChIKey	UKDJCWUSWYBRDM-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	7
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	-1.45
logP	2.022
PSA	88.62
MR	52.6402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.40492
PM7_Total_Energy_ev	-2166.60874
PM7_Electronic_Energy_ev	-12041.51648
PM7_Dipole_Debye	1.48449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	238.69
PM7_COSMO_Volue_cubic_ang	251.52
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.163
PM7_Electronigativity_ev	4.163
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	1.9989122260668974
OPENEYE_Name	(2~{S})-2-amino-7-methylsulfanyl-heptanoic acid
SMILES	C(=O)(C(CCCCCSC)N)O
Canonical_SMILES	CSCCCCC[C@@H](C(=O)O)N
InChI	1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(10,11)/F:2,3,4,5,6,7,8,1,9,11,10,12/rA:29cCCCCCCCCNOOSHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s8;d1;s1;s2s7;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;/rC:;5.5622,-4.366,0;2.0981,-2.366,0;1.2321,-1.866,0;2.9641,-2.866,0;.366,-1.366,0;3.8301,-3.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.6962,-3.866,0;5.3122,-4.799,0;5.8122,-3.933,0;5.9952,-4.616,0;1.8481,-2.799,0;2.3481,-1.933,0;1.4821,-1.433,0;.9821,-2.299,0;2.7141,-3.299,0;3.2141,-2.433,0;.616,-.933,0;.116,-1.799,0;3.5801,-3.799,0;4.0801,-2.933,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	ChEBI50711_s0_p0;ChEBI136999_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p0.sdf