CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02783 (3050)

Formula C₁₀H₁₅N₂O₈P

MW 322.21

InChIKey QYKRUCBLHROXCK-NGCIAFQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP 0.2016

PSA 168.25

MR 68.5026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.03432

PM7_Total_Energy_ev -4343.0214

PM7_Electronic_Energy_ev -28459.97318

PM7_Dipole_Debye 3.8258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 297.29

PM7_COSMO_Volue_cubic_ang 341.09

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.878

PM7_Global_Hardness_ev 4.439

PM7_Global_Softness_ev 0.22527596305474207

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.10975

PM7_Electrophilicity_ev 2.974692610948412

OPENEYE_Name 2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]oxyacetic acid

SMILES c1c(c(c(c(n1)C)O)CNOCC(=O)O)COP(=O)(O)O

Canonical_SMILES OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H

InChI_3D 1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

AuxInfo 1/1/N:7,1,8,9,10,5,2,3,6,4,11,12,13,16,15,14,17,18,20,19,21/E:(13,14)(16,17,18)/F:7,1,8,9,10,5,2,3,6,4,11,12,16,13,15,17,18,14,20,19,21/E:(16,17)/rA:36nCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;s6;s1d5;s8;d6;;s4;s6;;;s9;s10s12;d14s17s18s19;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-4.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;.866,-3.5,0;0,2.0104,0;0,-2,0;0,-5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.7321,-5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;.866,-2.5,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.366,-3.5,0;1.366,-3.5,0;-.433,-2.25,0;2.1662,.2456,0;1.7321,-5.5,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02783

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.sdf

Formula	C₁₀H₁₅N₂O₈P
MW	322.21
InChIKey	QYKRUCBLHROXCK-NGCIAFQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	0.2016
PSA	168.25
MR	68.5026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.03432
PM7_Total_Energy_ev	-4343.0214
PM7_Electronic_Energy_ev	-28459.97318
PM7_Dipole_Debye	3.8258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	297.29
PM7_COSMO_Volue_cubic_ang	341.09
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.878
PM7_Global_Hardness_ev	4.439
PM7_Global_Softness_ev	0.22527596305474207
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.10975
PM7_Electrophilicity_ev	2.974692610948412
OPENEYE_Name	2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]oxyacetic acid
SMILES	c1c(c(c(c(n1)C)O)CNOCC(=O)O)COP(=O)(O)O
Canonical_SMILES	OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H
InChI_3D	1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
AuxInfo	1/1/N:7,1,8,9,10,5,2,3,6,4,11,12,13,16,15,14,17,18,20,19,21/E:(13,14)(16,17,18)/F:7,1,8,9,10,5,2,3,6,4,11,12,16,13,15,17,18,14,20,19,21/E:(16,17)/rA:36nCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;s6;s1d5;s8;d6;;s4;s6;;;s9;s10s12;d14s17s18s19;s1;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s15;s16;s17;s18;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-4.5,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;.866,-3.5,0;0,2.0104,0;0,-2,0;0,-5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;1.7321,-5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;.866,-2.5,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;.366,-3.5,0;1.366,-3.5,0;-.433,-2.25,0;2.1662,.2456,0;1.7321,-5.5,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02783
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02783.sdf