CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179282_s0_p0 (95294)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey DGBJQQBLTDLFMF-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.2

logP -0.6218

PSA 112.65

MR 44.4057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.92518

PM7_Total_Energy_ev -2603.31724

PM7_Electronic_Energy_ev -13793.97421

PM7_Dipole_Debye 3.68646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 227.26

PM7_COSMO_Volue_cubic_ang 232.3

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 2.1102407336645013

OPENEYE_Name (2~{R})-2-amino-5-(2-hydroxyethylamino)-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NCCO

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

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/h9,12H

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)/t5-/m1/s1

AuxInfo 1/1/N:4,3,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:4,3,5,6,7,1,2,8,9,13,10,12,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s13;/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;-.634,-4.0981,0;.2321,-2.5981,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;.75,3.8971,0;

Duplicates ChEBI179282_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	DGBJQQBLTDLFMF-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.2
logP	-0.6218
PSA	112.65
MR	44.4057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.92518
PM7_Total_Energy_ev	-2603.31724
PM7_Electronic_Energy_ev	-13793.97421
PM7_Dipole_Debye	3.68646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	227.26
PM7_COSMO_Volue_cubic_ang	232.3
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	2.1102407336645013
OPENEYE_Name	(2~{R})-2-amino-5-(2-hydroxyethylamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NCCO
Canonical_SMILES	OCCNC(=O)CC[C@H](C(=O)O)N
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/h9,12H
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)/t5-/m1/s1
AuxInfo	1/1/N:4,3,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:4,3,5,6,7,1,2,8,9,13,10,12,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;s13;/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;-.634,-4.0981,0;.2321,-2.5981,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;.75,3.8971,0;
Duplicates	ChEBI179282_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179282_s0_p0.sdf