CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16770_p0 (5884)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey DEGCDQUOHKYOQM-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 4

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 -6.36

logP 0.3324

PSA 112.65

MR 49.6227

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.36259

PM7_Total_Energy_ev -2752.98157

PM7_Electronic_Energy_ev -15372.86454

PM7_Dipole_Debye 2.50386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.463

PM7_COSMO_Area_square_ang 244.14

PM7_COSMO_Volue_cubic_ang 253.61

PM7_Electron_Affinity_ev -0.463

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 2.043814128357308

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-1-carboxyethyl]amino]pentanoic acid

SMILES C(=O)(C(C)NCCCC(C(=O)O)N)O

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

InChI 1/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14/E:(11,12)(13,14)/F:3,4,5,6,7,8,1,2,9,10,13,11,14,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3;s2s5;s8;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s13;s14;/rC:;-5.3301,-1.5,0;.366,-1.366,0;-3.0981,-1.366,0;-3.9641,-1.866,0;-2.2321,-.866,0;-.5,-.866,0;-4.8301,-2.366,0;-5.6962,-2.866,0;-1.366,-.366,0;1,0,0;-6.3301,-1.5,0;-.5,.866,0;-4.8301,-.634,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,-1.799,0;-3.3481,-.933,0;-4.2141,-1.433,0;-3.7141,-2.299,0;-1.9821,-1.299,0;-2.4821,-.433,0;-.75,-1.299,0;-4.5801,-2.799,0;-6.1292,-2.616,0;-5.6962,-3.366,0;-1.366,.134,0;-.25,1.299,0;-5.0801,-.201,0;

Duplicates ChEBI16770_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	DEGCDQUOHKYOQM-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	4
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	-6.36
logP	0.3324
PSA	112.65
MR	49.6227
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.36259
PM7_Total_Energy_ev	-2752.98157
PM7_Electronic_Energy_ev	-15372.86454
PM7_Dipole_Debye	2.50386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.463
PM7_COSMO_Area_square_ang	244.14
PM7_COSMO_Volue_cubic_ang	253.61
PM7_Electron_Affinity_ev	-0.463
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	2.043814128357308
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-1-carboxyethyl]amino]pentanoic acid
SMILES	C(=O)(C(C)NCCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCCN[C@H](C(=O)O)C)N
InChI	1/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,10,11,13,12,14/E:(11,12)(13,14)/F:3,4,5,6,7,8,1,2,9,10,13,11,14,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3;s2s5;s8;s6s7;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s13;s14;/rC:;-5.3301,-1.5,0;.366,-1.366,0;-3.0981,-1.366,0;-3.9641,-1.866,0;-2.2321,-.866,0;-.5,-.866,0;-4.8301,-2.366,0;-5.6962,-2.866,0;-1.366,-.366,0;1,0,0;-6.3301,-1.5,0;-.5,.866,0;-4.8301,-.634,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,-1.799,0;-3.3481,-.933,0;-4.2141,-1.433,0;-3.7141,-2.299,0;-1.9821,-1.299,0;-2.4821,-.433,0;-.75,-1.299,0;-4.5801,-2.799,0;-6.1292,-2.616,0;-5.6962,-3.366,0;-1.366,.134,0;-.25,1.299,0;-5.0801,-.201,0;
Duplicates	ChEBI16770_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p0.sdf