CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195586_s0_p7 (108620)

Formula C₈H₁₅N₂O₇

MW 251.22

InChIKey YFLQCMTWKKHGNE-LFSMFMQENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.68

logP -3.9341

PSA 165.41

MR 54.0038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.35884

PM7_Total_Energy_ev -3614.54512

PM7_Electronic_Energy_ev -22965.7596

PM7_Dipole_Debye 7.09732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.479

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 243.19

PM7_COSMO_Volue_cubic_ang 275.47

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 12.479

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -8.637

PM7_Electronigativity_ev 8.637

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 9.708194820406039

OPENEYE_Name (4~{R})-4-azaniumyl-5-[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]peroxy-5-oxo-pentanoate

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

Canonical_SMILES OC[C@@H](C(=O)OOC(=O)[C@@H](CCC(=O)O)[NH3+])[NH3+]

InChI 1/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/p+1/fC8H15N2O7/h9-10H/q+1

InChI_3D 1S/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/p+2/t4-,5+/m1/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,15,11,14,12,13,16,17/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCN+N+OOOO-OOOHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s6;s2;s3s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s15;s9;s10;/rC:;-.634,-3.0981,0;.2321,-5.5981,0;-.5,-.866,0;-1,-1.7321,0;.5981,-6.9641,0;-1.5,-2.5981,0;1.0981,-6.0981,0;-2,-3.4641,0;1.5981,-5.2321,0;1,0,0;.2321,-2.5981,0;-.634,-6.0981,0;-.5,.866,0;.0981,-7.8301,0;-.634,-4.0981,0;.2321,-4.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.1651,-6.7141,0;1.0311,-7.2141,0;-1.933,-2.3481,0;1.5311,-6.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;2.0311,-5.4821,0;1.1651,-4.9821,0;-.4019,-7.8301,0;-2.25,-3.8971,0;1.8481,-4.799,0;

Duplicates ChEBI195586_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.sdf

Formula	C₈H₁₅N₂O₇
MW	251.22
InChIKey	YFLQCMTWKKHGNE-LFSMFMQENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.68
logP	-3.9341
PSA	165.41
MR	54.0038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.35884
PM7_Total_Energy_ev	-3614.54512
PM7_Electronic_Energy_ev	-22965.7596
PM7_Dipole_Debye	7.09732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.479
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	243.19
PM7_COSMO_Volue_cubic_ang	275.47
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	12.479
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-8.637
PM7_Electronigativity_ev	8.637
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	9.708194820406039
OPENEYE_Name	(4~{R})-4-azaniumyl-5-[(2~{S})-2-azaniumyl-3-hydroxy-propanoyl]peroxy-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)OOC(=O)C(CO)[NH3+])[NH3+])[O-]
Canonical_SMILES	OC[C@@H](C(=O)OOC(=O)[C@@H](CCC(=O)O)[NH3+])[NH3+]
InChI	1/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/p+1/fC8H15N2O7/h9-10H/q+1
InChI_3D	1S/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/p+2/t4-,5+/m1/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,15,11,14,12,13,16,17/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCN+N+OOOO-OOOHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s6;s2;s3s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s15;s9;s10;/rC:;-.634,-3.0981,0;.2321,-5.5981,0;-.5,-.866,0;-1,-1.7321,0;.5981,-6.9641,0;-1.5,-2.5981,0;1.0981,-6.0981,0;-2,-3.4641,0;1.5981,-5.2321,0;1,0,0;.2321,-2.5981,0;-.634,-6.0981,0;-.5,.866,0;.0981,-7.8301,0;-.634,-4.0981,0;.2321,-4.5981,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.1651,-6.7141,0;1.0311,-7.2141,0;-1.933,-2.3481,0;1.5311,-6.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;2.0311,-5.4821,0;1.1651,-4.9821,0;-.4019,-7.8301,0;-2.25,-3.8971,0;1.8481,-4.799,0;
Duplicates	ChEBI195586_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p7.sdf