CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03582_p7 (3861)

Formula C₉H₁₅N₂O₅

MW 231.23

InChIKey VWXQFHJBQHTHMK-IQZLCXKINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP -1.1664

PSA 131.34

MR 55.8874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.11192

PM7_Total_Energy_ev -3160.4164

PM7_Electronic_Energy_ev -20113.71213

PM7_Dipole_Debye 3.74628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.978

PM7_LUMO_Energy_ev 4.616

PM7_COSMO_Area_square_ang 227.13

PM7_COSMO_Volue_cubic_ang 264.23

PM7_Electron_Affinity_ev -4.616

PM7_Ionization_Energy_ev 5.978

PM7_Energy_Gap_ev 10.594

PM7_Global_Hardness_ev 5.297

PM7_Global_Softness_ev 0.18878610534264678

PM7_Chemical_Potential_ev -0.681

PM7_Electronigativity_ev 0.681

PM7_Back_Donation_Energy_ev -1.32425

PM7_Electrophilicity_ev 0.043775816499905605

OPENEYE_Name (2~{S})-5-azaniumyl-2-(3-carboxylatopropanoylamino)pentanoate

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

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

InChI 1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1

InChI_3D 1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-/m0/s1

AuxInfo 1/1/N:6,7,4,5,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;2.7321,2.4641,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;3.1651,2.2141,0;2.299,2.7141,0;-1,.866,0;2.9821,2.8971,0;

Duplicates DB03582_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.sdf

Formula	C₉H₁₅N₂O₅
MW	231.23
InChIKey	VWXQFHJBQHTHMK-IQZLCXKINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	-1.1664
PSA	131.34
MR	55.8874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.11192
PM7_Total_Energy_ev	-3160.4164
PM7_Electronic_Energy_ev	-20113.71213
PM7_Dipole_Debye	3.74628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.978
PM7_LUMO_Energy_ev	4.616
PM7_COSMO_Area_square_ang	227.13
PM7_COSMO_Volue_cubic_ang	264.23
PM7_Electron_Affinity_ev	-4.616
PM7_Ionization_Energy_ev	5.978
PM7_Energy_Gap_ev	10.594
PM7_Global_Hardness_ev	5.297
PM7_Global_Softness_ev	0.18878610534264678
PM7_Chemical_Potential_ev	-0.681
PM7_Electronigativity_ev	0.681
PM7_Back_Donation_Energy_ev	-1.32425
PM7_Electrophilicity_ev	0.043775816499905605
OPENEYE_Name	(2~{S})-5-azaniumyl-2-(3-carboxylatopropanoylamino)pentanoate
SMILES	C(=O)(CCC(=O)[O-])NC(C(=O)[O-])CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1
InChI_3D	1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-/m0/s1
AuxInfo	1/1/N:6,7,4,5,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s6;s6;s3s7;s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;1.7321,.7321,0;.866,1.2321,0;2.2321,1.5981,0;0,1.7321,0;2.7321,2.4641,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1.7321,1.7321,0;-1,-3.4641,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.4821,.299,0;2.1651,.4821,0;1.116,1.6651,0;.616,.799,0;2.6651,1.3481,0;1.799,1.8481,0;.25,2.1651,0;3.1651,2.2141,0;2.299,2.7141,0;-1,.866,0;2.9821,2.8971,0;
Duplicates	DB03582_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03582_p7.sdf