CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179283_s0_p0 (95296)

Formula C₇H₁₄N₂O₄

MW 190.2

InChIKey BKHCIFAZUHUBPL-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 8

Unbranched_Chain 3

Chiral_Centers 2

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 -4.75

logP -0.6234

PSA 112.65

MR 44.4057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.76026

PM7_Total_Energy_ev -2603.41567

PM7_Electronic_Energy_ev -14340.68632

PM7_Dipole_Debye 2.28557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev 0.292

PM7_COSMO_Area_square_ang 216.13

PM7_COSMO_Volue_cubic_ang 232.8

PM7_Electron_Affinity_ev -0.292

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 2.3246717462142996

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R})-2-hydroxypropanoyl]amino]butanoic acid

SMILES C(=O)(C(C)O)NCCC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](CCNC(=O)[C@H](O)C)N

InChI 1/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4-,5+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:3,4,5,6,7,1,2,8,9,13,10,12,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s4;s1s3;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s12;s13;/rC:;.134,3.9641,0;.366,-1.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;-1.799,-.616,0;

Duplicates ChEBI179283_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.sdf

Formula	C₇H₁₄N₂O₄
MW	190.2
InChIKey	BKHCIFAZUHUBPL-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	8
Unbranched_Chain	3
Chiral_Centers	2
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	-4.75
logP	-0.6234
PSA	112.65
MR	44.4057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.76026
PM7_Total_Energy_ev	-2603.41567
PM7_Electronic_Energy_ev	-14340.68632
PM7_Dipole_Debye	2.28557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	0.292
PM7_COSMO_Area_square_ang	216.13
PM7_COSMO_Volue_cubic_ang	232.8
PM7_Electron_Affinity_ev	-0.292
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	2.3246717462142996
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R})-2-hydroxypropanoyl]amino]butanoic acid
SMILES	C(=O)(C(C)O)NCCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](CCNC(=O)[C@H](O)C)N
InChI	1/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C7H14N2O4/c1-4(10)6(11)9-3-2-5(8)7(12)13/h4-5,10H,2-3,8H2,1H3,(H,9,11)(H,12,13)/t4-,5+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,13,10,11,12/E:(12,13)/F:3,4,5,6,7,1,2,8,9,13,10,12,11/rA:27cCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;s4;s1s3;s2s4;s7;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s12;s13;/rC:;.134,3.9641,0;.366,-1.366,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-1.366,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;-1.799,-.616,0;
Duplicates	ChEBI179283_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179283_s0_p0.sdf