CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16770_p7 (5885)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey DEGCDQUOHKYOQM-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.94

logP -2.5018

PSA 118.85

MR 52.1381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.7499

PM7_Total_Energy_ev -2751.40459

PM7_Electronic_Energy_ev -16452.50943

PM7_Dipole_Debye 10.74892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 222.11

PM7_COSMO_Volue_cubic_ang 243.78

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.747839972609265

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylatoethyl]ammonio]pentanoate

SMILES C(=O)(C(C)[NH2+]CCCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCC[NH2+][C@H](C(=O)O)C)[NH3+]

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/h9-10H

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)/p+2/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:m/E:m/rA:30cCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHH/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;s9;s10;/rC:;-4.3301,2.5,0;.366,-1.366,0;-3.0981,.634,0;-3.9641,1.134,0;-2.2321,.134,0;-.5,-.866,0;-4.8301,1.634,0;-5.6962,2.134,0;-1.366,-.366,0;1,0,0;-3.3301,2.5,0;-.5,.866,0;-4.8301,3.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,1.067,0;-3.3481,.201,0;-4.2141,.701,0;-3.7141,1.567,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-5.0801,1.201,0;-5.9462,1.701,0;-5.4462,2.567,0;-1.116,.067,0;-6.1292,2.384,0;-1.616,-.799,0;

Duplicates ChEBI16770_p7;ChEBI57889

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	DEGCDQUOHKYOQM-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.94
logP	-2.5018
PSA	118.85
MR	52.1381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.7499
PM7_Total_Energy_ev	-2751.40459
PM7_Electronic_Energy_ev	-16452.50943
PM7_Dipole_Debye	10.74892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	222.11
PM7_COSMO_Volue_cubic_ang	243.78
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.747839972609265
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylatoethyl]ammonio]pentanoate
SMILES	C(=O)(C(C)[NH2+]CCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCC[NH2+][C@H](C(=O)O)C)[NH3+]
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/h9-10H
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)/p+2/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:m/E:m/rA:30cCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHH/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;s9;s10;/rC:;-4.3301,2.5,0;.366,-1.366,0;-3.0981,.634,0;-3.9641,1.134,0;-2.2321,.134,0;-.5,-.866,0;-4.8301,1.634,0;-5.6962,2.134,0;-1.366,-.366,0;1,0,0;-3.3301,2.5,0;-.5,.866,0;-4.8301,3.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-2.8481,1.067,0;-3.3481,.201,0;-4.2141,.701,0;-3.7141,1.567,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-5.0801,1.201,0;-5.9462,1.701,0;-5.4462,2.567,0;-1.116,.067,0;-6.1292,2.384,0;-1.616,-.799,0;
Duplicates	ChEBI16770_p7;ChEBI57889
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16770_p7.sdf