CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191171_p0 (105033)

Formula C₁₁H₂₃N₃O₂S

MW 261.38

InChIKey FMHTVEOMIPKKJG-BDCRCPFKNA-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 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.8745

PSA 123.51

MR 71.1985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.16161

PM7_Total_Energy_ev -2989.11359

PM7_Electronic_Energy_ev -20851.31081

PM7_Dipole_Debye 2.01917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 302.16

PM7_COSMO_Volue_cubic_ang 342.34

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.163

PM7_Electronigativity_ev 4.163

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 1.9993734425473004

OPENEYE_Name (2~{S})-2-amino-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide

SMILES C(=O)(C(CCSC)NC(=O)C(CC(C)C)N)N

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)N

InChI 1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/f/h14H,13H2

InChI_3D 1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9-/m0/s1

AuxInfo 1/1/N:3,4,5,6,8,7,11,10,9,1,2,13,12,14,15,16,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s6;s2s7;s3s4s7;s1;s10;s2s9;d1;d2;s5s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;/rC:;1.2321,-.866,0;3.3301,-3.2321,0;4.6962,-2.866,0;-2.5,-4.3301,0;-1,-1.7321,0;2.9641,-1.866,0;-1.5,-2.5981,0;-.5,-.866,0;2.0981,-1.366,0;3.8301,-2.366,0;-.5,.866,0;2.5981,-.5,0;.366,-1.366,0;1,0,0;1.2321,.134,0;-2,-3.4641,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;1.8481,-1.799,0;4.0801,-1.933,0;-.25,1.299,0;-1,.866,0;2.3481,-.067,0;3.0981,-.5,0;.366,-1.866,0;

Duplicates ChEBI191171_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.sdf

Formula	C₁₁H₂₃N₃O₂S
MW	261.38
InChIKey	FMHTVEOMIPKKJG-BDCRCPFKNA-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	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.8745
PSA	123.51
MR	71.1985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.16161
PM7_Total_Energy_ev	-2989.11359
PM7_Electronic_Energy_ev	-20851.31081
PM7_Dipole_Debye	2.01917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	302.16
PM7_COSMO_Volue_cubic_ang	342.34
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.163
PM7_Electronigativity_ev	4.163
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	1.9993734425473004
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]-4-methyl-pentanamide
SMILES	C(=O)(C(CCSC)NC(=O)C(CC(C)C)N)N
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)N
InChI	1/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/f/h14H,13H2
InChI_3D	1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9-/m0/s1
AuxInfo	1/1/N:3,4,5,6,8,7,11,10,9,1,2,13,12,14,15,16,17/E:(1,2)/F:m/E:m/rA:40cCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s6;s2s7;s3s4s7;s1;s10;s2s9;d1;d2;s5s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s13;s14;/rC:;1.2321,-.866,0;3.3301,-3.2321,0;4.6962,-2.866,0;-2.5,-4.3301,0;-1,-1.7321,0;2.9641,-1.866,0;-1.5,-2.5981,0;-.5,-.866,0;2.0981,-1.366,0;3.8301,-2.366,0;-.5,.866,0;2.5981,-.5,0;.366,-1.366,0;1,0,0;1.2321,.134,0;-2,-3.4641,0;2.8971,-2.9821,0;3.7631,-3.4821,0;3.0801,-3.6651,0;4.4462,-3.299,0;4.9462,-2.433,0;5.1292,-3.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.7141,-2.299,0;3.2141,-1.433,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;1.8481,-1.799,0;4.0801,-1.933,0;-.25,1.299,0;-1,.866,0;2.3481,-.067,0;3.0981,-.5,0;.366,-1.866,0;
Duplicates	ChEBI191171_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191171_p0.sdf