CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34302_p7 (10842)

Formula C₁₂H₁₇N₃O₈S

MW 363.34

InChIKey WBINJBFJLWYSJZ-DMELGASCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.67

logP -2.2531

PSA 223.04

MR 82.6729

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.14495

PM7_Total_Energy_ev -4805.92127

PM7_Electronic_Energy_ev -35043.95001

PM7_Dipole_Debye 12.65827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.697

PM7_LUMO_Energy_ev 4.518

PM7_COSMO_Area_square_ang 331.71

PM7_COSMO_Volue_cubic_ang 393.51

PM7_Electron_Affinity_ev -4.518

PM7_Ionization_Energy_ev 3.697

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev 0.4105

PM7_Electronigativity_ev -0.4105

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 0.020512507608034084

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

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

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)/p-2/fC12H17N3O8S/h13-15H/q-2

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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOOO-O-O-SHHHHHHHHHHHHHHHHH/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;s13;/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;.2321,-2.5981,0;-2.5981,5.2321,0;3.4641,-1.268,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;2.8481,.6651,0;2.3481,-.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;.616,.799,0;1.116,1.6651,0;.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 ChEBI34302_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.sdf

Formula	C₁₂H₁₇N₃O₈S
MW	363.34
InChIKey	WBINJBFJLWYSJZ-DMELGASCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.67
logP	-2.2531
PSA	223.04
MR	82.6729
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.14495
PM7_Total_Energy_ev	-4805.92127
PM7_Electronic_Energy_ev	-35043.95001
PM7_Dipole_Debye	12.65827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.697
PM7_LUMO_Energy_ev	4.518
PM7_COSMO_Area_square_ang	331.71
PM7_COSMO_Volue_cubic_ang	393.51
PM7_Electron_Affinity_ev	-4.518
PM7_Ionization_Energy_ev	3.697
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	0.4105
PM7_Electronigativity_ev	-0.4105
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	0.020512507608034084
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(carboxylatomethylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-2/fC12H17N3O8S/h13-15H/q-2
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)/p+1/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:m/E:m/rA:41cCCCCCCCCCCCCN+NNOOOOOO-O-O-SHHHHHHHHHHHHHHHHH/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;s13;/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;.2321,-2.5981,0;-2.5981,5.2321,0;3.4641,-1.268,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;2.8481,.6651,0;2.3481,-.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;.616,.799,0;1.116,1.6651,0;.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	ChEBI34302_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34302_p7.sdf