CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01817_p0 (2046)

Formula C₈H₁₆N₂O₆

MW 236.22

InChIKey VCAYFLVMRCFGDV-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.68

logP -0.6756

PSA 156.1

MR 51.7752

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.2513

PM7_Total_Energy_ev -3343.79697

PM7_Electronic_Energy_ev -19996.74196

PM7_Dipole_Debye 3.63485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev 0.166

PM7_COSMO_Area_square_ang 253.97

PM7_COSMO_Volue_cubic_ang 281.45

PM7_Electron_Affinity_ev -0.166

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 10.334

PM7_Global_Hardness_ev 5.167

PM7_Global_Softness_ev 0.19353590090961872

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.29175

PM7_Electrophilicity_ev 2.4201665376427326

OPENEYE_Name (2~{S},4~{R})-2-amino-4-[(1~{R},2~{S})-2-amino-2-carboxy-1-methyl-ethoxy]-4-hydroxy-butanoic acid

SMILES C(=O)(C(CC(O)OC(C)C(C(=O)O)N)N)O

Canonical_SMILES O[C@@H](C[C@@H](C(=O)O)N)O[C@@H]([C@@H](C(=O)O)N)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/h12,14H

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)/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:3,4,7,5,8,6,1,2,9,10,15,13,11,14,12,16/rA:32cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/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;s13;s14;s15;/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;-2.116,-1.6651,0;-2.616,-2.5311,0;-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;.366,-1.866,0;.799,-1.116,0;-5.3971,-.8481,0;-4.9641,-.0981,0;-.25,1.299,0;-5.8481,-2.3971,0;-1.9821,1.433,0;

Duplicates DB01817_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.sdf

Formula	C₈H₁₆N₂O₆
MW	236.22
InChIKey	VCAYFLVMRCFGDV-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.68
logP	-0.6756
PSA	156.1
MR	51.7752
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.2513
PM7_Total_Energy_ev	-3343.79697
PM7_Electronic_Energy_ev	-19996.74196
PM7_Dipole_Debye	3.63485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	0.166
PM7_COSMO_Area_square_ang	253.97
PM7_COSMO_Volue_cubic_ang	281.45
PM7_Electron_Affinity_ev	-0.166
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	10.334
PM7_Global_Hardness_ev	5.167
PM7_Global_Softness_ev	0.19353590090961872
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.29175
PM7_Electrophilicity_ev	2.4201665376427326
OPENEYE_Name	(2~{S},4~{R})-2-amino-4-[(1~{R},2~{S})-2-amino-2-carboxy-1-methyl-ethoxy]-4-hydroxy-butanoic acid
SMILES	C(=O)(C(CC(O)OC(C)C(C(=O)O)N)N)O
Canonical_SMILES	O[C@@H](C[C@@H](C(=O)O)N)O[C@@H]([C@@H](C(=O)O)N)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/h12,14H
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)/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:3,4,7,5,8,6,1,2,9,10,15,13,11,14,12,16/rA:32cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHH/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;s13;s14;s15;/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;-2.116,-1.6651,0;-2.616,-2.5311,0;-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;.366,-1.866,0;.799,-1.116,0;-5.3971,-.8481,0;-4.9641,-.0981,0;-.25,1.299,0;-5.8481,-2.3971,0;-1.9821,1.433,0;
Duplicates	DB01817_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01817_p0.sdf