CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50711_s0_p7 (14506)

Formula C₈H₁₇NO₂S

MW 191.29

InChIKey UKDJCWUSWYBRDM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 0.6049

PSA 90.24

MR 53.8979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.17192

PM7_Total_Energy_ev -2165.55156

PM7_Electronic_Energy_ev -12048.76876

PM7_Dipole_Debye 9.76051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 238.1

PM7_COSMO_Volue_cubic_ang 246.83

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.1232335101476014

OPENEYE_Name (2~{S})-2-azaniumyl-7-methylsulfanyl-heptanoate

SMILES C(=O)(C(CCCCCSC)[NH3+])[O-]

Canonical_SMILES CSCCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h9H

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

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(10,11)/F:m/E:m/rA:29cCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHH/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;s9;/rC:;-6.5622,2.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-5.6962,2.134,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates ChEBI50711_s0_p7;ChEBI58833_s0;ChEBI134633;ChEBI136999_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.sdf

Formula	C₈H₁₇NO₂S
MW	191.29
InChIKey	UKDJCWUSWYBRDM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	0.6049
PSA	90.24
MR	53.8979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.17192
PM7_Total_Energy_ev	-2165.55156
PM7_Electronic_Energy_ev	-12048.76876
PM7_Dipole_Debye	9.76051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	238.1
PM7_COSMO_Volue_cubic_ang	246.83
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.1232335101476014
OPENEYE_Name	(2~{S})-2-azaniumyl-7-methylsulfanyl-heptanoate
SMILES	C(=O)(C(CCCCCSC)[NH3+])[O-]
Canonical_SMILES	CSCCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h9H
InChI_3D	1S/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/p+1/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(10,11)/F:m/E:m/rA:29cCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHH/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;s9;/rC:;-6.5622,2.634,0;-3.0981,.634,0;-2.2321,.134,0;-3.9641,1.134,0;-1.366,-.366,0;-4.8301,1.634,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.5,.866,0;-5.6962,2.134,0;-6.3122,3.067,0;-6.8122,2.201,0;-6.9952,2.884,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-3.7141,1.567,0;-4.2141,.701,0;-1.616,-.799,0;-1.116,.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	ChEBI50711_s0_p7;ChEBI58833_s0;ChEBI134633;ChEBI136999_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50711_s0_p7.sdf