CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI13796_p0 (4861)

Formula C₁₃H₂₃NO₂S

MW 257.39

InChIKey OEMZZJFEMJBCHD-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

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 -1.53

logP 3.5245

PSA 88.62

MR 75.7272

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.64399

PM7_Total_Energy_ev -2861.28359

PM7_Electronic_Energy_ev -19800.87167

PM7_Dipole_Debye 3.10456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.114

PM7_COSMO_Area_square_ang 293.45

PM7_COSMO_Volue_cubic_ang 354.49

PM7_Electron_Affinity_ev 0.114

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.2500221363316935

OPENEYE_Name (2~{R})-2-amino-3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]sulfanyl-propanoic acid

SMILES C(=C(C)C)CCC(=CCSCC(C(=O)O)N)C

Canonical_SMILES C/C(=CCSC[C@@H](C(=O)O)N)/CCC=C(C)C

InChI 1/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1

AuxInfo 1/1/N:6,7,8,9,1,11,2,10,12,3,4,13,5,14,15,16,17/E:(1,2)(15,16)/F:6,7,8,9,1,11,2,10,12,3,4,13,5,14,16,15,17/E:(1,2)/rA:40cCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;s1;s2;s4s9;;s5s12;s13;d5;s5;s10s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;3,2.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,3.4641,0;3,3.4641,0;4,3.4641,0;3.866,1.9641,0;2.134,1.9641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2,3.9641,0;2,2.9641,0;3,3.9641,0;4.25,3.0311,0;4.25,3.8971,0;2.134,1.4641,0;

Duplicates ChEBI13796_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.sdf

Formula	C₁₃H₂₃NO₂S
MW	257.39
InChIKey	OEMZZJFEMJBCHD-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
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	-1.53
logP	3.5245
PSA	88.62
MR	75.7272
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.64399
PM7_Total_Energy_ev	-2861.28359
PM7_Electronic_Energy_ev	-19800.87167
PM7_Dipole_Debye	3.10456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.114
PM7_COSMO_Area_square_ang	293.45
PM7_COSMO_Volue_cubic_ang	354.49
PM7_Electron_Affinity_ev	0.114
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.2500221363316935
OPENEYE_Name	(2~{R})-2-amino-3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]sulfanyl-propanoic acid
SMILES	C(=C(C)C)CCC(=CCSCC(C(=O)O)N)C
Canonical_SMILES	C/C(=CCSC[C@@H](C(=O)O)N)/CCC=C(C)C
InChI	1/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1
AuxInfo	1/1/N:6,7,8,9,1,11,2,10,12,3,4,13,5,14,15,16,17/E:(1,2)(15,16)/F:6,7,8,9,1,11,2,10,12,3,4,13,5,14,16,15,17/E:(1,2)/rA:40cCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;;s3;s3;s4;s1;s2;s4s9;;s5s12;s13;d5;s5;s10s12;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s16;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;3,2.4641,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-.5,.866,0;0,3.4641,0;-1,1.7321,0;2,3.4641,0;3,3.4641,0;4,3.4641,0;3.866,1.9641,0;2.134,1.9641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-.067,1.116,0;-.933,.616,0;0,2.9641,0;0,3.9641,0;-1.433,1.4821,0;-.567,1.9821,0;2,3.9641,0;2,2.9641,0;3,3.9641,0;4.25,3.0311,0;4.25,3.8971,0;2.134,1.4641,0;
Duplicates	ChEBI13796_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13796_p0.sdf