CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11876_p0 (9596)

Formula C₈H₁₅N₃O₄

MW 217.22

InChIKey HJCMDXDYPOUFDY-JFOIYUNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.09

logP -0.04

PSA 135.51

MR 50.9583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.20115

PM7_Total_Energy_ev -2926.40105

PM7_Electronic_Energy_ev -17134.12799

PM7_Dipole_Debye 6.2381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 248.11

PM7_COSMO_Volue_cubic_ang 262.51

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 10.208

PM7_Global_Hardness_ev 5.104

PM7_Global_Softness_ev 0.19592476489028213

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -1.276

PM7_Electrophilicity_ev 2.4363410070532914

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-2-aminopropanoyl]amino]-5-oxo-pentanoic acid

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

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

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/h11,14H,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)/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:4,6,5,7,8,1,2,3,10,9,11,12,13,15,14/rA:30cCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/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;s15;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-2.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-1.134,-5.6962,0;-2,-3.4641,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-4.9462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-.701,-5.4462,0;-1.134,-6.1962,0;-2.5,-3.4641,0;-3.6651,-2.3481,0;

Duplicates DB11876_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.sdf

Formula	C₈H₁₅N₃O₄
MW	217.22
InChIKey	HJCMDXDYPOUFDY-JFOIYUNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.09
logP	-0.04
PSA	135.51
MR	50.9583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.20115
PM7_Total_Energy_ev	-2926.40105
PM7_Electronic_Energy_ev	-17134.12799
PM7_Dipole_Debye	6.2381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	248.11
PM7_COSMO_Volue_cubic_ang	262.51
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	10.208
PM7_Global_Hardness_ev	5.104
PM7_Global_Softness_ev	0.19592476489028213
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-1.276
PM7_Electrophilicity_ev	2.4363410070532914
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-2-aminopropanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)C(C)N)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](N)C
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/h11,14H,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)/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:4,6,5,7,8,1,2,3,10,9,11,12,13,15,14/rA:30cCCCCCCCCNNNOOOOHHHHHHHHHHHHHHH/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;s15;/rC:;-1.5,-4.3301,0;-2.366,-2.0981,0;-2.5,-6.0622,0;-.5,-.866,0;-1,-1.7321,0;-2,-5.1962,0;-1.5,-2.5981,0;-.5,.866,0;-1.134,-5.6962,0;-2,-3.4641,0;1,0,0;-.5,-4.3301,0;-2.366,-1.0981,0;-3.2321,-2.5981,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-4.9462,0;-1.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-.701,-5.4462,0;-1.134,-6.1962,0;-2.5,-3.4641,0;-3.6651,-2.3481,0;
Duplicates	DB11876_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11876_p0.sdf