CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15966_p7 (5308)

Formula C₅H₈NO₄

MW 146.12

InChIKey WHUUTDBJXJRKMK-LAFDMBOFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -1.4537

PSA 102.24

MR 33.6577

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.01706

PM7_Total_Energy_ev -2092.33172

PM7_Electronic_Energy_ev -9372.98436

PM7_Dipole_Debye 1.87734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.016

PM7_LUMO_Energy_ev 4.988

PM7_COSMO_Area_square_ang 164.77

PM7_COSMO_Volue_cubic_ang 162.24

PM7_Electron_Affinity_ev -4.988

PM7_Ionization_Energy_ev 6.016

PM7_Energy_Gap_ev 11.004

PM7_Global_Hardness_ev 5.502

PM7_Global_Softness_ev 0.1817520901490367

PM7_Chemical_Potential_ev -0.514

PM7_Electronigativity_ev 0.514

PM7_Back_Donation_Energy_ev -1.3755

PM7_Electrophilicity_ev 0.024009087604507453

OPENEYE_Name (2~{R})-2-azaniumylpentanedioate

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

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

InChI 1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1

InChI_3D 1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p+1/t3-/m1/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCN+OOO-O-HHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI15966_p7;ChEBI29986;ChEBI29989_p7;ChEBI31234_m2_p7;ChEBI53373_s0_p7;ChEBI53374_p7;ChEBI53375_p7;ChEBI64220_m1_s0;ChEBI64243_m1;ChEBI64244_m1;ChEBI76051_s0_p7;ChEBI91250_m1_p7;ChEBI189702_p7;ChEBI192079_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.sdf

Formula	C₅H₈NO₄
MW	146.12
InChIKey	WHUUTDBJXJRKMK-LAFDMBOFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-1.4537
PSA	102.24
MR	33.6577
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.01706
PM7_Total_Energy_ev	-2092.33172
PM7_Electronic_Energy_ev	-9372.98436
PM7_Dipole_Debye	1.87734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.016
PM7_LUMO_Energy_ev	4.988
PM7_COSMO_Area_square_ang	164.77
PM7_COSMO_Volue_cubic_ang	162.24
PM7_Electron_Affinity_ev	-4.988
PM7_Ionization_Energy_ev	6.016
PM7_Energy_Gap_ev	11.004
PM7_Global_Hardness_ev	5.502
PM7_Global_Softness_ev	0.1817520901490367
PM7_Chemical_Potential_ev	-0.514
PM7_Electronigativity_ev	0.514
PM7_Back_Donation_Energy_ev	-1.3755
PM7_Electrophilicity_ev	0.024009087604507453
OPENEYE_Name	(2~{R})-2-azaniumylpentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1
InChI_3D	1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p+1/t3-/m1/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:m/E:m/rA:18cCCCCCN+OOO-O-HHHHHHHH/rB:;s1;s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;.2321,-2.5981,0;-.5,.866,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI15966_p7;ChEBI29986;ChEBI29989_p7;ChEBI31234_m2_p7;ChEBI53373_s0_p7;ChEBI53374_p7;ChEBI53375_p7;ChEBI64220_m1_s0;ChEBI64243_m1;ChEBI64244_m1;ChEBI76051_s0_p7;ChEBI91250_m1_p7;ChEBI189702_p7;ChEBI192079_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15966_p7.sdf