CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15694_p7 (5089)

Formula C₁₃H₂₀N₃O₈S

MW 378.38

InChIKey VDYDCVUWILIYQF-JHJXCEIZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 46

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.85

logP -2.4303

PSA 223.04

MR 87.0699

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.97284

PM7_Total_Energy_ev -4967.52268

PM7_Electronic_Energy_ev -35048.62346

PM7_Dipole_Debye 21.13224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.658

PM7_LUMO_Energy_ev 1.431

PM7_COSMO_Area_square_ang 372.13

PM7_COSMO_Volue_cubic_ang 429.15

PM7_Electron_Affinity_ev -1.431

PM7_Ionization_Energy_ev 5.658

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -2.1135

PM7_Electronigativity_ev 2.1135

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 0.6301145789250953

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(2~{R})-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(=O)C(C)O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSC(=O)[C@H](O)C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/fC13H20N3O8S/h14-16H/q-1

InChI_3D 1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p+1/t6-,7+,8+/m1/s1

AuxInfo 1/1/N:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,19,22,18,20,23,21,25/E:(19,20)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6;s12;s2s8;s1s11;d1;d2;d3;d4;d5;s3;s4;s13;s5s10;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s24;s14;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;2.5981,3.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,2.232,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;3.4641,.732,0;-2.5981,5.2321,0;-.634,-4.0981,0;3.5981,2.232,0;1.7321,.7321,0;3.0981,3.232,0;2.0981,3.232,0;2.5981,3.732,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;2.0981,2.232,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;3.8481,1.799,0;-2.25,-3.8971,0;

Duplicates ChEBI15694_p7;ChEBI57474

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.sdf

Formula	C₁₃H₂₀N₃O₈S
MW	378.38
InChIKey	VDYDCVUWILIYQF-JHJXCEIZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	46
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.85
logP	-2.4303
PSA	223.04
MR	87.0699
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.97284
PM7_Total_Energy_ev	-4967.52268
PM7_Electronic_Energy_ev	-35048.62346
PM7_Dipole_Debye	21.13224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.658
PM7_LUMO_Energy_ev	1.431
PM7_COSMO_Area_square_ang	372.13
PM7_COSMO_Volue_cubic_ang	429.15
PM7_Electron_Affinity_ev	-1.431
PM7_Ionization_Energy_ev	5.658
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-2.1135
PM7_Electronigativity_ev	2.1135
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	0.6301145789250953
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[[(2~{R})-2-hydroxypropanoyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(=O)C(C)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSC(=O)[C@H](O)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-1/fC13H20N3O8S/h14-16H/q-1
InChI_3D	1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p+1/t6-,7+,8+/m1/s1
AuxInfo	1/1/N:6,9,7,8,10,13,12,11,1,3,2,4,5,14,15,16,24,17,19,22,18,20,23,21,25/E:(19,20)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s2s10;s4s9;s5s6;s12;s2s8;s1s11;d1;d2;d3;d4;d5;s3;s4;s13;s5s10;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s24;s14;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;2.5981,3.232,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,2.232,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;3.4641,.732,0;-2.5981,5.2321,0;-.634,-4.0981,0;3.5981,2.232,0;1.7321,.7321,0;3.0981,3.232,0;2.0981,3.232,0;2.5981,3.732,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;2.0981,2.232,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;3.8481,1.799,0;-2.25,-3.8971,0;
Duplicates	ChEBI15694_p7;ChEBI57474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15694_p7.sdf