CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179282_s0_p7 (95295)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey DGBJQQBLTDLFMF-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.49

logP -2.0389

PSA 114.27

MR 45.6634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.68682

PM7_Total_Energy_ev -2602.35496

PM7_Electronic_Energy_ev -13758.26936

PM7_Dipole_Debye 8.53444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 225.53

PM7_COSMO_Volue_cubic_ang 227.92

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.0346057508789555

OPENEYE_Name (2~{R})-2-azaniumyl-5-(2-hydroxyethylamino)-5-oxo-pentanoate

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

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

InChI 1/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/f/h8-9H

InChI_3D 1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/p+1/t5-/m1/s1

AuxInfo 1/1/N:4,3,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:m/E:m/rA:27cCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s8;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;

Duplicates ChEBI179282_s0_p7;ChEBI193054

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	DGBJQQBLTDLFMF-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.49
logP	-2.0389
PSA	114.27
MR	45.6634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.68682
PM7_Total_Energy_ev	-2602.35496
PM7_Electronic_Energy_ev	-13758.26936
PM7_Dipole_Debye	8.53444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	225.53
PM7_COSMO_Volue_cubic_ang	227.92
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.0346057508789555
OPENEYE_Name	(2~{R})-2-azaniumyl-5-(2-hydroxyethylamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCO
Canonical_SMILES	OCCNC(=O)CC[C@H](C(=O)O)[NH3+]
InChI	1/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/f/h8-9H
InChI_3D	1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/p+1/t5-/m1/s1
AuxInfo	1/1/N:4,3,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:m/E:m/rA:27cCCCCCCCN+NOOO-OHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s8;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-.634,-4.0981,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;
Duplicates	ChEBI179282_s0_p7;ChEBI193054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p7.sdf