CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15892_p7 (5252)

Formula C₁₄H₁₉N₃O₉S

MW 405.38

InChIKey CEWPGJBJGGBRQM-CXKUTBCKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.66

logP -1.9463

PSA 240.11

MR 92.4869

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.36353

PM7_Total_Energy_ev -5374.05923

PM7_Electronic_Energy_ev -38740.23557

PM7_Dipole_Debye 20.95069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.451

PM7_LUMO_Energy_ev 3.39

PM7_COSMO_Area_square_ang 391.52

PM7_COSMO_Volue_cubic_ang 448.16

PM7_Electron_Affinity_ev -3.39

PM7_Ionization_Energy_ev 3.451

PM7_Energy_Gap_ev 6.841

PM7_Global_Hardness_ev 3.4205

PM7_Global_Softness_ev 0.29235491887151

PM7_Chemical_Potential_ev -0.0305

PM7_Electronigativity_ev 0.0305

PM7_Back_Donation_Energy_ev -0.855125

PM7_Electrophilicity_ev 0.0001359815816401111

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(3-carboxylatopropanoylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/fC14H19N3O9S/h15-17H/q-2

InChI_3D 1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p+1/t7-,8-/m0/s1

AuxInfo 1/1/N:11,7,8,10,9,12,14,13,1,3,4,6,2,5,15,16,17,18,20,24,21,25,23,19,22,26,27/E:(19,20)(21,22)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-SHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s6s8;s7;;s2s12;s5s11;s14;s2s9;s1s13;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s15;/rC:;-.866,2.2321,0;5.1962,-.268,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;-.5,-.866,0;4.3301,.232,0;-1.7321,3.7321,0;3.4641,.732,0;-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;5.1962,-1.268,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.5981,2.232,0;6.0622,.232,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;4.0801,-.201,0;4.5801,.6651,0;-1.9821,3.299,0;-1.482,4.1651,0;3.7141,1.1651,0;3.2141,.299,0;-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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI15892_p7;ChEBI57556

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.sdf

Formula	C₁₄H₁₉N₃O₉S
MW	405.38
InChIKey	CEWPGJBJGGBRQM-CXKUTBCKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.66
logP	-1.9463
PSA	240.11
MR	92.4869
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.36353
PM7_Total_Energy_ev	-5374.05923
PM7_Electronic_Energy_ev	-38740.23557
PM7_Dipole_Debye	20.95069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.451
PM7_LUMO_Energy_ev	3.39
PM7_COSMO_Area_square_ang	391.52
PM7_COSMO_Volue_cubic_ang	448.16
PM7_Electron_Affinity_ev	-3.39
PM7_Ionization_Energy_ev	3.451
PM7_Energy_Gap_ev	6.841
PM7_Global_Hardness_ev	3.4205
PM7_Global_Softness_ev	0.29235491887151
PM7_Chemical_Potential_ev	-0.0305
PM7_Electronigativity_ev	0.0305
PM7_Back_Donation_Energy_ev	-0.855125
PM7_Electrophilicity_ev	0.0001359815816401111
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(3-carboxylatopropanoylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(=O)CCC(=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSC(=O)CCC(=O)O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-2/fC14H19N3O9S/h15-17H/q-2
InChI_3D	1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p+1/t7-,8-/m0/s1
AuxInfo	1/1/N:11,7,8,10,9,12,14,13,1,3,4,6,2,5,15,16,17,18,20,24,21,25,23,19,22,26,27/E:(19,20)(21,22)(25,26)/F:m/E:m/rA:46cCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-SHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s4;s6s8;s7;;s2s12;s5s11;s14;s2s9;s1s13;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s15;/rC:;-.866,2.2321,0;5.1962,-.268,0;-2.5981,4.2321,0;-.634,-3.0981,0;2.5981,1.2321,0;-.5,-.866,0;4.3301,.232,0;-1.7321,3.7321,0;3.4641,.732,0;-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;5.1962,-1.268,0;-3.4641,3.7321,0;.2321,-2.5981,0;2.5981,2.232,0;6.0622,.232,0;-2.5981,5.2321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;4.0801,-.201,0;4.5801,.6651,0;-1.9821,3.299,0;-1.482,4.1651,0;3.7141,1.1651,0;3.2141,.299,0;-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;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI15892_p7;ChEBI57556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15892_p7.sdf