CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28245_p7 (8108)

Formula C₇H₁₀NO₅

MW 188.16

InChIKey UKCSFKLWNHUBDY-CBAFGMIANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -1.4945

PSA 119.31

MR 43.4717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.21339

PM7_Total_Energy_ev -2659.14398

PM7_Electronic_Energy_ev -12920.06182

PM7_Dipole_Debye 13.91319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.022

PM7_LUMO_Energy_ev 2.651

PM7_COSMO_Area_square_ang 214.44

PM7_COSMO_Volue_cubic_ang 216.19

PM7_Electron_Affinity_ev -2.651

PM7_Ionization_Energy_ev 5.022

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -1.1855

PM7_Electronigativity_ev 1.1855

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 0.18316307181024372

OPENEYE_Name (2~{S})-2-azaniumyl-6-oxo-heptanedioate

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

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

InChI 1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/fC7H10NO5/h8H/q-1

InChI_3D 1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p+1/t4-/m0/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCCN+OOOO-O-HHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;s7;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-.5,-.866,0;-1.134,3.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;0,-1.7321,0;-1.134,4.9641,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;

Duplicates ChEBI28245_p7;ChEBI58556

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.sdf

Formula	C₇H₁₀NO₅
MW	188.16
InChIKey	UKCSFKLWNHUBDY-CBAFGMIANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-1.4945
PSA	119.31
MR	43.4717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.21339
PM7_Total_Energy_ev	-2659.14398
PM7_Electronic_Energy_ev	-12920.06182
PM7_Dipole_Debye	13.91319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.022
PM7_LUMO_Energy_ev	2.651
PM7_COSMO_Area_square_ang	214.44
PM7_COSMO_Volue_cubic_ang	216.19
PM7_Electron_Affinity_ev	-2.651
PM7_Ionization_Energy_ev	5.022
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-1.1855
PM7_Electronigativity_ev	1.1855
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	0.18316307181024372
OPENEYE_Name	(2~{S})-2-azaniumyl-6-oxo-heptanedioate
SMILES	C(=O)(C(=O)[O-])CCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCCC(=O)C(=O)O
InChI	1/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/fC7H10NO5/h8H/q-1
InChI_3D	1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,9,11,13,10,12/E:(10,11)(12,13)/F:m/E:m/rA:23cCCCCCCCN+OOOO-O-HHHHHHHHHH/rB:s1;;s1;s4;s5;s3s6;s7;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-.5,-.866,0;-1.134,3.9641,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;1,0,0;-1.5,-.866,0;-.2679,3.4641,0;0,-1.7321,0;-1.134,4.9641,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-2.433,3.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;
Duplicates	ChEBI28245_p7;ChEBI58556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28245_p7.sdf