CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11876_p7 (9597)

Formula C₈H₁₅N₃O₄

MW 217.22

InChIKey HJCMDXDYPOUFDY-ZMZQLXLHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.38

logP -1.4571

PSA 137.13

MR 52.216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.45482

PM7_Total_Energy_ev -2925.30557

PM7_Electronic_Energy_ev -18581.83721

PM7_Dipole_Debye 8.45777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 215.44

PM7_COSMO_Volue_cubic_ang 249.41

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 8.819

PM7_Global_Hardness_ev 4.4095

PM7_Global_Softness_ev 0.22678308198208413

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -1.102375

PM7_Electrophilicity_ev 2.2217827701553463

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])NC(=O)C(C)[NH3+])N

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

InChI 1/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/f/h9,11H,10H2

InChI_3D 1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:4,6,5,7,8,1,2,3,10,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:30cCCCCCCCCNN+NOOOO-HHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s1;s7;s2s8;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s10;/rC:;-1.866,-2.9641,0;-2.7321,-.7321,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2.366,-3.8301,0;-1.866,-1.2321,0;-.5,.866,0;-3.2321,-3.3301,0;-2.366,-2.0981,0;1,0,0;-.866,-2.9641,0;-3.5981,-1.2321,0;-2.7321,.2679,0;-1.25,-3.8971,0;-1.75,-4.7631,0;-1.067,-4.5801,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.616,-4.2631,0;-1.616,-.799,0;-.25,1.299,0;-1,.866,0;-3.4821,-3.7631,0;-2.9821,-2.8971,0;-2.866,-2.0981,0;-3.6651,-3.0801,0;

Duplicates DB11876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.sdf

Formula	C₈H₁₅N₃O₄
MW	217.22
InChIKey	HJCMDXDYPOUFDY-ZMZQLXLHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.38
logP	-1.4571
PSA	137.13
MR	52.216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.45482
PM7_Total_Energy_ev	-2925.30557
PM7_Electronic_Energy_ev	-18581.83721
PM7_Dipole_Debye	8.45777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	215.44
PM7_COSMO_Volue_cubic_ang	249.41
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	8.819
PM7_Global_Hardness_ev	4.4095
PM7_Global_Softness_ev	0.22678308198208413
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-1.102375
PM7_Electrophilicity_ev	2.2217827701553463
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])NC(=O)C(C)[NH3+])N
Canonical_SMILES	C[C@H]([NH3+])C(=O)N[C@H](C(=O)O)CCC(=O)N
InChI	1/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/f/h9,11H,10H2
InChI_3D	1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:4,6,5,7,8,1,2,3,10,9,11,12,13,14,15/E:(14,15)/F:m/E:m/rA:30cCCCCCCCCNN+NOOOO-HHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s1;s7;s2s8;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s11;s10;/rC:;-1.866,-2.9641,0;-2.7321,-.7321,0;-1.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-2.366,-3.8301,0;-1.866,-1.2321,0;-.5,.866,0;-3.2321,-3.3301,0;-2.366,-2.0981,0;1,0,0;-.866,-2.9641,0;-3.5981,-1.2321,0;-2.7321,.2679,0;-1.25,-3.8971,0;-1.75,-4.7631,0;-1.067,-4.5801,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.616,-4.2631,0;-1.616,-.799,0;-.25,1.299,0;-1,.866,0;-3.4821,-3.7631,0;-2.9821,-2.8971,0;-2.866,-2.0981,0;-3.6651,-3.0801,0;
Duplicates	DB11876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p7.sdf