CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02824_p0 (3096)

Formula C₁₀H₁₅N₂O₇P

MW 306.21

InChIKey FEVQWBMNLWUBTF-NGCIAFQQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP 0.27

PSA 159.02

MR 67.4176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.24522

PM7_Total_Energy_ev -4049.01115

PM7_Electronic_Energy_ev -25216.54625

PM7_Dipole_Debye 1.99448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 305.27

PM7_COSMO_Volue_cubic_ang 330.53

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 3.072792607802875

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

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

Canonical_SMILES OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H

InChI_3D 1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)

AuxInfo 1/1/N:7,1,8,10,9,5,2,3,6,4,12,11,13,16,15,14,17,18,19,20/E:(13,14)(16,17,18)/F:7,1,8,10,9,5,2,3,6,4,12,11,16,13,15,17,18,14,19,20/E:(16,17)/rA:35nCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;s6;s1d5;s8s10;d6;;s4;s6;;;s9;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;1.7321,-3,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.5981,-2.5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-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;.616,-2.933,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;3.0311,-2.75,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB02824_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.sdf

Formula	C₁₀H₁₅N₂O₇P
MW	306.21
InChIKey	FEVQWBMNLWUBTF-NGCIAFQQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	0.27
PSA	159.02
MR	67.4176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.24522
PM7_Total_Energy_ev	-4049.01115
PM7_Electronic_Energy_ev	-25216.54625
PM7_Dipole_Debye	1.99448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	305.27
PM7_COSMO_Volue_cubic_ang	330.53
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	3.072792607802875
OPENEYE_Name	2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]acetic acid
SMILES	c1c(c(c(c(n1)C)O)CNCC(=O)O)COP(=O)(O)O
Canonical_SMILES	OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)/f/h13,16-17H
InChI_3D	1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
AuxInfo	1/1/N:7,1,8,10,9,5,2,3,6,4,12,11,13,16,15,14,17,18,19,20/E:(13,14)(16,17,18)/F:7,1,8,10,9,5,2,3,6,4,12,11,16,13,15,17,18,14,19,20/E:(16,17)/rA:35nCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;s3;s2;s6;s1d5;s8s10;d6;;s4;s6;;;s9;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;1.7321,-3,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;0,2.0104,0;0,-2,0;1.7321,-4,0;-4.3287,-1.5075,0;1.7328,-.0038,0;2.5981,-2.5,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-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;.616,-2.933,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;3.0311,-2.75,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB02824_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p0.sdf