CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03236_p0 (3510)

Formula C₇H₁₅N₃O₃

MW 189.21

InChIKey ZTTQHTAQUGLWNQ-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.75

logP 0.0449

PSA 118.44

MR 45.9513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.88675

PM7_Total_Energy_ev -2507.67027

PM7_Electronic_Energy_ev -13647.71239

PM7_Dipole_Debye 2.22681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 230.97

PM7_COSMO_Volue_cubic_ang 235.03

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 2.155192141453831

OPENEYE_Name (2~{S})-2-amino-4-(3-aminopropanoylamino)butanoic acid

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

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

InChI 1/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,2,8,9,10,11,13,12/rA:28cCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s2s4;s5;s7;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s13;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;-1,-1.7321,0;0,1.7321,0;1,3.4641,0;-1.5,-2.5981,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.067,-1.116,0;-.933,-.616,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;-1.25,-3.0311,0;-2,-2.5981,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;

Duplicates DB03236_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.sdf

Formula	C₇H₁₅N₃O₃
MW	189.21
InChIKey	ZTTQHTAQUGLWNQ-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.75
logP	0.0449
PSA	118.44
MR	45.9513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.88675
PM7_Total_Energy_ev	-2507.67027
PM7_Electronic_Energy_ev	-13647.71239
PM7_Dipole_Debye	2.22681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	230.97
PM7_COSMO_Volue_cubic_ang	235.03
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	2.155192141453831
OPENEYE_Name	(2~{S})-2-amino-4-(3-aminopropanoylamino)butanoic acid
SMILES	C(=O)(CCN)NCCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCNC(=O)CCN
InChI	1/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,2,8,9,10,11,13,12/rA:28cCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;s1;;s3;s4;s2s4;s5;s7;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s13;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;-1,-1.7321,0;0,1.7321,0;1,3.4641,0;-1.5,-2.5981,0;1.5,4.3301,0;-.5,.866,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.067,-1.116,0;-.933,-.616,0;.067,2.8481,0;.933,2.3481,0;-.567,-1.9821,0;-1.433,-1.4821,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;-1.25,-3.0311,0;-2,-2.5981,0;1.25,4.7631,0;2,4.3301,0;-1,.866,0;-1.1651,3.7141,0;
Duplicates	DB03236_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03236_p0.sdf