CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190244_s0_p7 (104341)

Formula C₈H₁₃N₂O₆

MW 233.2

InChIKey PASUXKOQPCAVBI-VKEXJBGHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -8.61

logP -3.1424

PSA 167.18

MR 53.8156

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.53176

PM7_Total_Energy_ev -3304.15578

PM7_Electronic_Energy_ev -19879.3819

PM7_Dipole_Debye 17.23179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.713

PM7_LUMO_Energy_ev 2.761

PM7_COSMO_Area_square_ang 225.63

PM7_COSMO_Volue_cubic_ang 252.08

PM7_Electron_Affinity_ev -2.761

PM7_Ionization_Energy_ev 5.713

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -1.476

PM7_Electronigativity_ev 1.476

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 0.25708945008260564

OPENEYE_Name (1~{R},2~{S},5~{S})-1,5-bis(azaniumyl)pentane-1,2,5-tricarboxylate

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

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

InChI 1/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC8H13N2O6/h9-10H/q-1

InChI_3D 1S/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/p+2/t3-,4-,5+/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(11,12)(13,14)(15,16)/F:m/E:m/rA:29cCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;1.5981,-3.2321,0;-1.866,-1.2321,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.9641,-2.866,0;-2.2321,.134,0;1,0,0;.5981,-3.2321,0;-1.366,-2.0981,0;-.5,.866,0;2.0981,-4.0981,0;-2.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;-1.116,.067,0;3.2141,-2.433,0;2.7141,-3.299,0;-1.9821,.567,0;-2.4821,-.299,0;3.3971,-3.116,0;-2.6651,.384,0;

Duplicates ChEBI190244_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.sdf

Formula	C₈H₁₃N₂O₆
MW	233.2
InChIKey	PASUXKOQPCAVBI-VKEXJBGHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-8.61
logP	-3.1424
PSA	167.18
MR	53.8156
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.53176
PM7_Total_Energy_ev	-3304.15578
PM7_Electronic_Energy_ev	-19879.3819
PM7_Dipole_Debye	17.23179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.713
PM7_LUMO_Energy_ev	2.761
PM7_COSMO_Area_square_ang	225.63
PM7_COSMO_Volue_cubic_ang	252.08
PM7_Electron_Affinity_ev	-2.761
PM7_Ionization_Energy_ev	5.713
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-1.476
PM7_Electronigativity_ev	1.476
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	0.25708945008260564
OPENEYE_Name	(1~{R},2~{S},5~{S})-1,5-bis(azaniumyl)pentane-1,2,5-tricarboxylate
SMILES	C(=O)(C(CCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CC[C@@H]([C@H](C(=O)O)[NH3+])C(=O)O)[NH3+]
InChI	1/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC8H13N2O6/h9-10H/q-1
InChI_3D	1S/C8H14N2O6/c9-4(7(13)14)2-1-3(6(11)12)5(10)8(15)16/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)(H,15,16)/p+2/t3-,4-,5+/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,9,10,11,14,12,15,13,16/E:(11,12)(13,14)(15,16)/F:m/E:m/rA:29cCCCCCCCCN+N+OOOO-O-O-HHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s2;s3;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;1.5981,-3.2321,0;-1.866,-1.2321,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.9641,-2.866,0;-2.2321,.134,0;1,0,0;.5981,-3.2321,0;-1.366,-2.0981,0;-.5,.866,0;2.0981,-4.0981,0;-2.866,-1.2321,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;2.3481,-1.933,0;-1.116,.067,0;3.2141,-2.433,0;2.7141,-3.299,0;-1.9821,.567,0;-2.4821,-.299,0;3.3971,-3.116,0;-2.6651,.384,0;
Duplicates	ChEBI190244_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190244_s0_p7.sdf