CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193430_s0_p0 (106771)

Formula C₁₅H₂₅N₃O₈S

MW 407.44

InChIKey FWZXBYNNGPDEMJ-FFALWDKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -6.08

logP -0.5822

PSA 221.42

MR 95.4642

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.90294

PM7_Total_Energy_ev -5279.20345

PM7_Electronic_Energy_ev -40906.69154

PM7_Dipole_Debye 2.49508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 399.12

PM7_COSMO_Volue_cubic_ang 485.95

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.234555061959317

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-2-hydroxy-1,1-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/f/h17-18,22,25H

InChI_3D 1S/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/t8-,9-,10+/m1/s1

AuxInfo 1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,22,24,21,23,25,27/E:(1,2)(22,23)(25,26)/F:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,24,22,21,25,23,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s12;s11s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s24;s25;s26;/rC:;-3.5981,1.5,0;-4.0981,-1.0981,0;-6.0981,-2.8301,0;-1.5981,4.9641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-3.0981,2.366,0;-5.5981,-1.9641,0;-2.5981,3.2321,0;-2.7321,-.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-2.0981,4.0981,0;-1,-1.7321,0;-2.9641,4.5981,0;-5.0981,-1.0981,0;-3.0981,.634,0;1,0,0;-4.5981,1.5,0;-3.5981,-1.9641,0;-5.5981,-3.6962,0;-2.0981,5.8301,0;-7.0981,-2.8301,0;-.5981,4.9641,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.6651,2.116,0;-3.5311,2.616,0;-5.1651,-2.2141,0;-6.0311,-1.7141,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.067,-1.116,0;-4.0311,.0179,0;-1.6651,3.8481,0;-2.9641,5.0981,0;-3.3971,4.3481,0;-5.3481,-.6651,0;-2.5981,.634,0;-7.3481,-3.2631,0;-.3481,5.3971,0;-1.366,.134,0;

Duplicates ChEBI193430_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.sdf

Formula	C₁₅H₂₅N₃O₈S
MW	407.44
InChIKey	FWZXBYNNGPDEMJ-FFALWDKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-6.08
logP	-0.5822
PSA	221.42
MR	95.4642
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.90294
PM7_Total_Energy_ev	-5279.20345
PM7_Electronic_Energy_ev	-40906.69154
PM7_Dipole_Debye	2.49508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	399.12
PM7_COSMO_Volue_cubic_ang	485.95
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.234555061959317
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(2~{S})-2-hydroxy-1,1-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)C(C(C)(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C[C@@H](C(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(C)C)O
InChI	1/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/f/h17-18,22,25H
InChI_3D	1S/C15H25N3O8S/c1-15(2,10(20)6-19)27-7-9(13(24)17-5-12(22)23)18-11(21)4-3-8(16)14(25)26/h6,8-10,20H,3-5,7,16H2,1-2H3,(H,17,24)(H,18,21)(H,22,23)(H,25,26)/t8-,9-,10+/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,22,24,21,23,25,27/E:(1,2)(22,23)(25,26)/F:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,26,20,24,22,21,25,23,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s12;s11s15;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s17;s18;s24;s25;s26;/rC:;-3.5981,1.5,0;-4.0981,-1.0981,0;-6.0981,-2.8301,0;-1.5981,4.9641,0;-.134,-2.2321,0;-1.5,-2.5981,0;-3.0981,2.366,0;-5.5981,-1.9641,0;-2.5981,3.2321,0;-2.7321,-.7321,0;-.5,-.866,0;-3.5981,-.2321,0;-2.0981,4.0981,0;-1,-1.7321,0;-2.9641,4.5981,0;-5.0981,-1.0981,0;-3.0981,.634,0;1,0,0;-4.5981,1.5,0;-3.5981,-1.9641,0;-5.5981,-3.6962,0;-2.0981,5.8301,0;-7.0981,-2.8301,0;-.5981,4.9641,0;-1.366,-.366,0;-1.866,-1.2321,0;-.25,.433,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-2.6651,2.116,0;-3.5311,2.616,0;-5.1651,-2.2141,0;-6.0311,-1.7141,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-.067,-1.116,0;-4.0311,.0179,0;-1.6651,3.8481,0;-2.9641,5.0981,0;-3.3971,4.3481,0;-5.3481,-.6651,0;-2.5981,.634,0;-7.3481,-3.2631,0;-.3481,5.3971,0;-1.366,.134,0;
Duplicates	ChEBI193430_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193430_s0_p0.sdf