CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34302_p0 (10841)

Formula C₁₂H₁₉N₃O₈S

MW 365.36

InChIKey WBINJBFJLWYSJZ-CNEBVEQWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.8

logP -0.836

PSA 221.42

MR 81.4152

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.43287

PM7_Total_Energy_ev -4830.05916

PM7_Electronic_Energy_ev -33044.94787

PM7_Dipole_Debye 6.27526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 370.68

PM7_COSMO_Volue_cubic_ang 414.9

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.451138047530289

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(carboxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCC(=O)O

Canonical_SMILES OC(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/f/h14-15,17,19,22H

InChI_3D 1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1

AuxInfo 1/1/N:9,6,7,10,8,12,11,1,3,4,2,5,13,14,15,16,18,21,19,22,17,20,23,24/E:(17,18)(19,20)(22,23)/F:9,6,7,10,8,12,11,1,3,4,2,5,13,14,15,16,21,18,22,19,17,23,20,24/rA:43cCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s4;s6;;s2s10;s5s9;s12;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5;s8s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s21;s22;s23;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;3.4641,-.268,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;2.5981,.2321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;4.3301,.232,0;-.634,-4.0981,0;-2.5981,5.2321,0;3.4641,-1.268,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;2.8481,.6651,0;2.3481,-.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;3.8971,-1.518,0;.6651,-2.8481,0;

Duplicates ChEBI34302_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.sdf

Formula	C₁₂H₁₉N₃O₈S
MW	365.36
InChIKey	WBINJBFJLWYSJZ-CNEBVEQWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.8
logP	-0.836
PSA	221.42
MR	81.4152
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.43287
PM7_Total_Energy_ev	-4830.05916
PM7_Electronic_Energy_ev	-33044.94787
PM7_Dipole_Debye	6.27526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	370.68
PM7_COSMO_Volue_cubic_ang	414.9
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.451138047530289
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-1-(carboxymethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSCC(=O)O
Canonical_SMILES	OC(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/f/h14-15,17,19,22H
InChI_3D	1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/t6-,7-/m0/s1
AuxInfo	1/1/N:9,6,7,10,8,12,11,1,3,4,2,5,13,14,15,16,18,21,19,22,17,20,23,24/E:(17,18)(19,20)(22,23)/F:9,6,7,10,8,12,11,1,3,4,2,5,13,14,15,16,21,18,22,19,17,23,20,24/rA:43cCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s4;s6;;s2s10;s5s9;s12;s2s7;s1s11;d1;d2;d3;d4;d5;s3;s4;s5;s8s10;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s21;s22;s23;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;3.4641,-.268,0;-.634,-3.0981,0;-.5,-.866,0;-1.7321,3.7321,0;2.5981,.2321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;4.3301,.232,0;-.634,-4.0981,0;-2.5981,5.2321,0;3.4641,-1.268,0;.2321,-2.5981,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.9821,3.299,0;-1.482,4.1651,0;2.8481,.6651,0;2.3481,-.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;-1,.866,0;-3.0311,5.4821,0;3.8971,-1.518,0;.6651,-2.8481,0;
Duplicates	ChEBI34302_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p0.sdf