CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190699 (104616)

Formula C₁₃H₂₇N₄O₃S

MW 319.44

InChIKey RLXSTJVYBMNHEP-PNNRZROSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP -0.0355

PSA 154.23

MR 85.0719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.71888

PM7_Total_Energy_ev -3764.15117

PM7_Electronic_Energy_ev -29820.69516

PM7_Dipole_Debye 12.68247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.064

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 336.87

PM7_COSMO_Volue_cubic_ang 405.36

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 12.064

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -7.964

PM7_Electronigativity_ev 7.964

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 7.734792195121951

OPENEYE_Name [2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium

SMILES C(=O)(C[NH3+])NC(C(=O)NC(C(=O)N)CCSC)CC(C)C

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[NH3+])CC(C)C

InChI 1/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/p+1/fC13H27N4O3S/h14,16-17H,15H2/q+1

InChI_3D 1S/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:4,5,6,8,10,9,7,13,11,12,1,2,3,17,14,15,16,18,19,20,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s8;s2s8;s3s9;s4s5s9;s2;s1s12;s3s11;s7;d1;d2;d3;s6s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;-.5,4.5981,0;-.866,2.2321,0;2.5981,.2321,0;2.2321,1.5981,0;3.4641,5.732,0;-.5,-.866,0;.866,4.2321,0;.866,1.2321,0;1.7321,4.732,0;0,3.7321,0;0,1.7321,0;1.7321,.7321,0;-1.5,4.5981,0;-.5,.866,0;-.866,3.2321,0;-1,-1.7321,0;1,0,0;0,5.4641,0;-1.7321,1.7321,0;2.5981,5.232,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.0179,0;1.799,1.8481,0;2.6651,1.3481,0;2.4821,2.0311,0;3.2141,6.1651,0;3.7141,5.299,0;3.8971,5.982,0;-.933,-.616,0;-.067,-1.116,0;1.116,3.799,0;.616,4.6651,0;.616,.799,0;1.116,1.6651,0;1.9821,4.299,0;1.4821,5.1651,0;.25,3.299,0;.25,2.1651,0;1.4821,.299,0;-1.75,4.1651,0;-1.75,5.0311,0;-1,.866,0;-1.299,3.4821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI190699;ChEBI191172_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.sdf

Formula	C₁₃H₂₇N₄O₃S
MW	319.44
InChIKey	RLXSTJVYBMNHEP-PNNRZROSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	-0.0355
PSA	154.23
MR	85.0719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.71888
PM7_Total_Energy_ev	-3764.15117
PM7_Electronic_Energy_ev	-29820.69516
PM7_Dipole_Debye	12.68247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.064
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	336.87
PM7_COSMO_Volue_cubic_ang	405.36
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	12.064
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-7.964
PM7_Electronigativity_ev	7.964
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	7.734792195121951
OPENEYE_Name	[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]ammonium
SMILES	C(=O)(C[NH3+])NC(C(=O)NC(C(=O)N)CCSC)CC(C)C
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C[NH3+])CC(C)C
InChI	1/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/p+1/fC13H27N4O3S/h14,16-17H,15H2/q+1
InChI_3D	1S/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:4,5,6,8,10,9,7,13,11,12,1,2,3,17,14,15,16,18,19,20,21/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCNNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s8;s2s8;s3s9;s4s5s9;s2;s1s12;s3s11;s7;d1;d2;d3;s6s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;s17;/rC:;-.5,4.5981,0;-.866,2.2321,0;2.5981,.2321,0;2.2321,1.5981,0;3.4641,5.732,0;-.5,-.866,0;.866,4.2321,0;.866,1.2321,0;1.7321,4.732,0;0,3.7321,0;0,1.7321,0;1.7321,.7321,0;-1.5,4.5981,0;-.5,.866,0;-.866,3.2321,0;-1,-1.7321,0;1,0,0;0,5.4641,0;-1.7321,1.7321,0;2.5981,5.232,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.0179,0;1.799,1.8481,0;2.6651,1.3481,0;2.4821,2.0311,0;3.2141,6.1651,0;3.7141,5.299,0;3.8971,5.982,0;-.933,-.616,0;-.067,-1.116,0;1.116,3.799,0;.616,4.6651,0;.616,.799,0;1.116,1.6651,0;1.9821,4.299,0;1.4821,5.1651,0;.25,3.299,0;.25,2.1651,0;1.4821,.299,0;-1.75,4.1651,0;-1.75,5.0311,0;-1,.866,0;-1.299,3.4821,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI190699;ChEBI191172_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190699.sdf