CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190768_s0_p0 (104662)

Formula C₁₅H₂₅N₃O₈S

MW 407.44

InChIKey SFTPQGWFJNJBGH-WSSGEEOPNA-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 -5.74

logP -0.5822

PSA 221.42

MR 95.4642

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.26507

PM7_Total_Energy_ev -5279.47948

PM7_Electronic_Energy_ev -42105.15966

PM7_Dipole_Debye 5.05256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 383.71

PM7_COSMO_Volue_cubic_ang 491.57

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.3759003496503497

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

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

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

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

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

AuxInfo 1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,22,24,21,23,25,26,27/E:(1,2)(21,22)(24,25)/F:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,24,22,21,25,23,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s15;s11s12;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:;-4.5981,-.2321,0;-2.5981,1.5,0;-2.0981,4.0981,0;-5.2321,-3.3301,0;-.134,-2.2321,0;-1.5,-2.5981,0;-5.0981,-1.0981,0;-2.5981,3.2321,0;-5.5981,-1.9641,0;-2.2321,.134,0;-.5,-.866,0;-3.0981,.634,0;-6.0981,-2.8301,0;-1,-1.7321,0;-6.5981,-3.6962,0;-3.0981,2.366,0;-3.5981,-.2321,0;1,0,0;-5.0981,.634,0;-1.5981,1.5,0;-1.0981,4.0981,0;-5.2321,-4.3301,0;-2.5981,4.9641,0;-4.366,-2.8301,0;-1.866,-1.2321,0;-1.366,-.366,0;-.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;-4.6651,-1.3481,0;-5.5311,-.8481,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-5.1651,-2.2141,0;-6.0311,-1.7141,0;-1.9821,.567,0;-2.4821,-.299,0;-.067,-1.116,0;-3.5311,.884,0;-6.5311,-2.5801,0;-6.3481,-4.1292,0;-7.0981,-3.6962,0;-3.5981,2.366,0;-3.3481,-.6651,0;-2.3481,5.3971,0;-3.933,-3.0801,0;-2.299,-1.4821,0;

Duplicates ChEBI190768_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.sdf

Formula	C₁₅H₂₅N₃O₈S
MW	407.44
InChIKey	SFTPQGWFJNJBGH-WSSGEEOPNA-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	-5.74
logP	-0.5822
PSA	221.42
MR	95.4642
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.26507
PM7_Total_Energy_ev	-5279.47948
PM7_Electronic_Energy_ev	-42105.15966
PM7_Dipole_Debye	5.05256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	383.71
PM7_COSMO_Volue_cubic_ang	491.57
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.3759003496503497
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-formyl-2-hydroxy-2-methyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)C(C(C)(C)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C[C@H](C(O)(C)C)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C15H25N3O8S/c1-15(2,26)10(6-19)27-7-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h6,8-10,26H,3-5,7,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/f/h17-18,21,24H
InChI_3D	1S/C15H25N3O8S/c1-15(2,26)10(6-19)27-7-9(13(23)17-5-12(21)22)18-11(20)4-3-8(16)14(24)25/h6,8-10,26H,3-5,7,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/t8-,9-,10-/m1/s1
AuxInfo	1/1/N:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,22,24,21,23,25,26,27/E:(1,2)(21,22)(24,25)/F:6,7,10,8,9,1,11,14,13,12,2,4,3,5,15,16,17,18,19,20,24,22,21,25,23,26,27/E:(1,2)/rA:52cCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s4;s8;;s1;s3s11;s5s10;s6s7s12;s14;s3s9;s2s13;d1;d2;d3;d4;d5;s4;s5;s15;s11s12;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:;-4.5981,-.2321,0;-2.5981,1.5,0;-2.0981,4.0981,0;-5.2321,-3.3301,0;-.134,-2.2321,0;-1.5,-2.5981,0;-5.0981,-1.0981,0;-2.5981,3.2321,0;-5.5981,-1.9641,0;-2.2321,.134,0;-.5,-.866,0;-3.0981,.634,0;-6.0981,-2.8301,0;-1,-1.7321,0;-6.5981,-3.6962,0;-3.0981,2.366,0;-3.5981,-.2321,0;1,0,0;-5.0981,.634,0;-1.5981,1.5,0;-1.0981,4.0981,0;-5.2321,-4.3301,0;-2.5981,4.9641,0;-4.366,-2.8301,0;-1.866,-1.2321,0;-1.366,-.366,0;-.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;-4.6651,-1.3481,0;-5.5311,-.8481,0;-2.1651,2.9821,0;-3.0311,3.4821,0;-5.1651,-2.2141,0;-6.0311,-1.7141,0;-1.9821,.567,0;-2.4821,-.299,0;-.067,-1.116,0;-3.5311,.884,0;-6.5311,-2.5801,0;-6.3481,-4.1292,0;-7.0981,-3.6962,0;-3.5981,2.366,0;-3.3481,-.6651,0;-2.3481,5.3971,0;-3.933,-3.0801,0;-2.299,-1.4821,0;
Duplicates	ChEBI190768_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190768_s0_p0.sdf