CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50714_s0_p7 (14512)

Formula C₁₁H₂₃NO₂S

MW 233.37

InChIKey XVGBKWQWYRNGDG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 10

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 1.7752

PSA 90.24

MR 68.3189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.95007

PM7_Total_Energy_ev -2615.43943

PM7_Electronic_Energy_ev -15905.92822

PM7_Dipole_Debye 11.72836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 302.46

PM7_COSMO_Volue_cubic_ang 312.86

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.1395

PM7_Electronigativity_ev 4.1395

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 1.9757246915715438

OPENEYE_Name (2~{S})-2-azaniumyl-10-methylsulfanyl-decanoate

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

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

InChI 1/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/f/h12H

InChI_3D 1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/p+1/t10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(13,14)/F:m/E:m/rA:38cCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;8.1603,-5.866,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;6.4282,-4.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;7.2942,-5.366,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;5.8122,-3.933,0;5.3122,-4.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-4.433,0;6.1782,-5.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI50714_s0_p7;ChEBI58836_s0;ChEBI134636;ChEBI137005_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.sdf

Formula	C₁₁H₂₃NO₂S
MW	233.37
InChIKey	XVGBKWQWYRNGDG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	10
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	1.7752
PSA	90.24
MR	68.3189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.95007
PM7_Total_Energy_ev	-2615.43943
PM7_Electronic_Energy_ev	-15905.92822
PM7_Dipole_Debye	11.72836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	302.46
PM7_COSMO_Volue_cubic_ang	312.86
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.1395
PM7_Electronigativity_ev	4.1395
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	1.9757246915715438
OPENEYE_Name	(2~{S})-2-azaniumyl-10-methylsulfanyl-decanoate
SMILES	C(=O)(C(CCCCCCCCSC)[NH3+])[O-]
Canonical_SMILES	CSCCCCCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/f/h12H
InChI_3D	1S/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/p+1/t10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(13,14)/F:m/E:m/rA:38cCCCCCCCCCCCN+OO-SHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s11;d1;s1;s2s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;8.1603,-5.866,0;2.9641,-2.866,0;3.8301,-3.366,0;2.0981,-2.366,0;4.6962,-3.866,0;1.2321,-1.866,0;5.5622,-4.366,0;.366,-1.366,0;6.4282,-4.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;7.2942,-5.366,0;8.4103,-5.433,0;7.9103,-6.299,0;8.5933,-6.116,0;2.7141,-3.299,0;3.2141,-2.433,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;5.8122,-3.933,0;5.3122,-4.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-4.433,0;6.1782,-5.299,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI50714_s0_p7;ChEBI58836_s0;ChEBI134636;ChEBI137005_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p7.sdf