CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01817_p7 (2047)

Formula C₈H₁₆N₂O₆

MW 236.22

InChIKey VCAYFLVMRCFGDV-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.6

logP -3.5098

PSA 159.34

MR 54.2906

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.70575

PM7_Total_Energy_ev -3342.16189

PM7_Electronic_Energy_ev -20719.51709

PM7_Dipole_Debye 20.36951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 239.19

PM7_COSMO_Volue_cubic_ang 265.79

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.7698142303433

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-[(1~{R},2~{S})-2-azaniumyl-2-carboxylato-1-methyl-ethoxy]-4-hydroxy-butanoate

SMILES C(=O)(C(CC(O)OC(C)C(C(=O)[O-])[NH3+])[NH3+])[O-]

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

InChI 1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/f/h9-10H

InChI_3D 1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/p+2/t3-,4+,5-,6+/m1/s1

AuxInfo 1/1/N:3,4,7,5,8,6,1,2,9,10,15,11,13,12,14,16/E:(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCN+N+OOO-O-OOHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2;s3s6;s4;s5;s6;d1;d2;s1;s2;s8;s7s8;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s15;s9;s10;/rC:;-4.5981,-1.9641,0;-2.366,-2.0981,0;-1.366,-.366,0;-.5,-.866,0;-4.0981,-1.0981,0;-3.2321,-1.5981,0;-2.2321,.134,0;.366,-1.366,0;-4.9641,-.5981,0;1,0,0;-4.0981,-2.8301,0;-.5,.866,0;-5.5981,-1.9641,0;-1.7321,1,0;-2.7321,-.7321,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.933,-2.3481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.8481,-.6651,0;-3.4821,-2.0311,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-1.9821,1.433,0;.799,-1.616,0;-5.3971,-.3481,0;

Duplicates DB01817_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.sdf

Formula	C₈H₁₆N₂O₆
MW	236.22
InChIKey	VCAYFLVMRCFGDV-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.6
logP	-3.5098
PSA	159.34
MR	54.2906
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.70575
PM7_Total_Energy_ev	-3342.16189
PM7_Electronic_Energy_ev	-20719.51709
PM7_Dipole_Debye	20.36951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	239.19
PM7_COSMO_Volue_cubic_ang	265.79
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.7698142303433
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-[(1~{R},2~{S})-2-azaniumyl-2-carboxylato-1-methyl-ethoxy]-4-hydroxy-butanoate
SMILES	C(=O)(C(CC(O)OC(C)C(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)[NH3+])O[C@@H]([C@@H](C(=O)O)[NH3+])C
InChI	1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/f/h9-10H
InChI_3D	1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/p+2/t3-,4+,5-,6+/m1/s1
AuxInfo	1/1/N:3,4,7,5,8,6,1,2,9,10,15,11,13,12,14,16/E:(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCN+N+OOO-O-OOHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2;s3s6;s4;s5;s6;d1;d2;s1;s2;s8;s7s8;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s9;s10;s10;s15;s9;s10;/rC:;-4.5981,-1.9641,0;-2.366,-2.0981,0;-1.366,-.366,0;-.5,-.866,0;-4.0981,-1.0981,0;-3.2321,-1.5981,0;-2.2321,.134,0;.366,-1.366,0;-4.9641,-.5981,0;1,0,0;-4.0981,-2.8301,0;-.5,.866,0;-5.5981,-1.9641,0;-1.7321,1,0;-2.7321,-.7321,0;-2.616,-2.5311,0;-2.116,-1.6651,0;-1.933,-2.3481,0;-1.116,.067,0;-1.616,-.799,0;-.75,-1.299,0;-3.8481,-.6651,0;-3.4821,-2.0311,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;-4.7141,-.1651,0;-5.2141,-1.0311,0;-1.9821,1.433,0;.799,-1.616,0;-5.3971,-.3481,0;
Duplicates	DB01817_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p7.sdf