CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193725_s0_p0 (107037)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey JXIQKLAZYWZTRA-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.4

logP 0.4058

PSA 92.42

MR 43.2439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.5636

PM7_Total_Energy_ev -2308.1267

PM7_Electronic_Energy_ev -12452.65511

PM7_Dipole_Debye 2.83001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev 0.254

PM7_COSMO_Area_square_ang 213.46

PM7_COSMO_Volue_cubic_ang 220.31

PM7_Electron_Affinity_ev -0.254

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 10.363

PM7_Global_Hardness_ev 5.1815

PM7_Global_Softness_ev 0.1929943066679533

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.295375

PM7_Electrophilicity_ev 2.342975610344495

OPENEYE_Name (2~{S})-2-[(2-aminoacetyl)amino]pentanoic acid

SMILES C(=O)(CN)NC(C(=O)O)CCC

Canonical_SMILES CCC[C@@H](C(=O)O)NC(=O)CN

InChI 1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:3,5,6,4,7,1,2,8,9,10,11,12/E:(11,12)/F:3,5,6,4,7,1,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s6;s4;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;.25,3.8971,0;

Duplicates ChEBI193725_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	JXIQKLAZYWZTRA-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.4
logP	0.4058
PSA	92.42
MR	43.2439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.5636
PM7_Total_Energy_ev	-2308.1267
PM7_Electronic_Energy_ev	-12452.65511
PM7_Dipole_Debye	2.83001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	0.254
PM7_COSMO_Area_square_ang	213.46
PM7_COSMO_Volue_cubic_ang	220.31
PM7_Electron_Affinity_ev	-0.254
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	10.363
PM7_Global_Hardness_ev	5.1815
PM7_Global_Softness_ev	0.1929943066679533
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.295375
PM7_Electrophilicity_ev	2.342975610344495
OPENEYE_Name	(2~{S})-2-[(2-aminoacetyl)amino]pentanoic acid
SMILES	C(=O)(CN)NC(C(=O)O)CCC
Canonical_SMILES	CCC[C@@H](C(=O)O)NC(=O)CN
InChI	1/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H14N2O3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:3,5,6,4,7,1,2,8,9,10,11,12/E:(11,12)/F:3,5,6,4,7,1,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1;s3;s5;s2s6;s4;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.933,-.616,0;-.067,-1.116,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1.5,-1.7321,0;-.75,-2.1651,0;-1,.866,0;.25,3.8971,0;
Duplicates	ChEBI193725_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193725_s0_p0.sdf