CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12444_p0 (10204)

Formula C₇H₁₄N₂O₃

MW 174.2

InChIKey DATAGRPVKZEWHA-FLKJISBTNA-N

Entry_Date 2023-09-01

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 -3.81

logP 0.4058

PSA 92.42

MR 43.2439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.53826

PM7_Total_Energy_ev -2308.24282

PM7_Electronic_Energy_ev -12112.43753

PM7_Dipole_Debye 4.96818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 216.43

PM7_COSMO_Volue_cubic_ang 218.34

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 10.204

PM7_Global_Hardness_ev 5.102

PM7_Global_Softness_ev 0.1960015680125441

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -1.2755

PM7_Electrophilicity_ev 2.223262348098785

OPENEYE_Name (2~{S})-2-amino-5-(ethylamino)-5-oxo-pentanoic acid

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

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

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

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

AuxInfo 1/1/N:3,6,5,4,7,1,2,8,9,10,11,12/E:(11,12)/F:3,6,5,4,7,1,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s3;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-.634,-3.0981,0;-2.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;

Duplicates DB12444_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.sdf

Formula	C₇H₁₄N₂O₃
MW	174.2
InChIKey	DATAGRPVKZEWHA-FLKJISBTNA-N
Entry_Date	2023-09-01
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	-3.81
logP	0.4058
PSA	92.42
MR	43.2439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.53826
PM7_Total_Energy_ev	-2308.24282
PM7_Electronic_Energy_ev	-12112.43753
PM7_Dipole_Debye	4.96818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	216.43
PM7_COSMO_Volue_cubic_ang	218.34
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	10.204
PM7_Global_Hardness_ev	5.102
PM7_Global_Softness_ev	0.1960015680125441
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-1.2755
PM7_Electrophilicity_ev	2.223262348098785
OPENEYE_Name	(2~{S})-2-amino-5-(ethylamino)-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NCC
Canonical_SMILES	CCNC(=O)CC[C@@H](C(=O)O)N
InChI	1/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:3,6,5,4,7,1,2,8,9,10,11,12/E:(11,12)/F:3,6,5,4,7,1,2,8,9,10,12,11/rA:26cCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;s1;s4;s3;s2s5;s7;s1s6;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s12;/rC:;-.634,-3.0981,0;-2.5,.866,0;-.5,-.866,0;-1,-1.7321,0;-1.5,.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.25,1.299,0;.6651,-2.8481,0;
Duplicates	DB12444_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12444_p0.sdf