CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50714_s0_p0 (14511)

Formula C₁₁H₂₃NO₂S

MW 233.37

InChIKey XVGBKWQWYRNGDG-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 3.1923

PSA 88.62

MR 67.0612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.42892

PM7_Total_Energy_ev -2616.49736

PM7_Electronic_Energy_ev -15950.63383

PM7_Dipole_Debye 2.88005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 303.88

PM7_COSMO_Volue_cubic_ang 316.74

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.1615

PM7_Electronigativity_ev 4.1615

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 1.9967810734463276

OPENEYE_Name (2~{S})-2-amino-10-methylsulfanyl-decanoic acid

SMILES C(=O)(C(CCCCCCCCSC)N)O

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

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/h13H

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)/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:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15/rA:38cCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;7.9103,-6.299,0;8.4103,-5.433,0;8.5933,-6.116,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4462,-4.299,0;4.9462,-3.433,0;.9821,-2.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI50714_s0_p0;ChEBI137005_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.sdf

Formula	C₁₁H₂₃NO₂S
MW	233.37
InChIKey	XVGBKWQWYRNGDG-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	3.1923
PSA	88.62
MR	67.0612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.42892
PM7_Total_Energy_ev	-2616.49736
PM7_Electronic_Energy_ev	-15950.63383
PM7_Dipole_Debye	2.88005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	303.88
PM7_COSMO_Volue_cubic_ang	316.74
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.1615
PM7_Electronigativity_ev	4.1615
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	1.9967810734463276
OPENEYE_Name	(2~{S})-2-amino-10-methylsulfanyl-decanoic acid
SMILES	C(=O)(C(CCCCCCCCSC)N)O
Canonical_SMILES	CSCCCCCCCC[C@@H](C(=O)O)N
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/h13H
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)/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:2,3,4,5,6,7,8,9,10,11,1,12,14,13,15/rA:38cCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/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;7.9103,-6.299,0;8.4103,-5.433,0;8.5933,-6.116,0;3.2141,-2.433,0;2.7141,-3.299,0;3.5801,-3.799,0;4.0801,-2.933,0;1.8481,-2.799,0;2.3481,-1.933,0;4.4462,-4.299,0;4.9462,-3.433,0;.9821,-2.299,0;1.4821,-1.433,0;5.3122,-4.799,0;5.8122,-3.933,0;.116,-1.799,0;.616,-.933,0;6.1782,-5.299,0;6.6782,-4.433,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI50714_s0_p0;ChEBI137005_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50714_s0_p0.sdf