CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03662_p0 (3949)

Formula C₁₃H₂₁N₂O₇P

MW 348.29

InChIKey YYAMSLLSQINIQO-FQLLCYBXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

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 -3

logP 1.4387

PSA 159.02

MR 81.8386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.30652

PM7_Total_Energy_ev -4498.98017

PM7_Electronic_Energy_ev -32585.78572

PM7_Dipole_Debye 5.08025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 340.69

PM7_COSMO_Volue_cubic_ang 392.05

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.912

PM7_Electronigativity_ev 4.912

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.88058070678128

OPENEYE_Name (2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]pentanoic acid

SMILES c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCC)COP(=O)(O)O

Canonical_SMILES CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/f/h17,19-20H

InChI_3D 1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1

AuxInfo 1/1/N:8,7,11,12,1,9,10,5,2,3,13,4,6,14,15,18,16,19,17,20,21,22,23/E:(17,18)(19,20,21)/F:8,7,11,12,1,9,10,5,2,3,13,4,6,14,15,18,19,16,20,21,17,22,23/E:(19,20)/rA:44cCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s6s12;s1d5;s9s13;d6;;s4;s6;;;s10;d17s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s18;s19;s20;s21;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;3.4641,-4,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;-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;3.2141,-4.433,0;3.7141,-3.567,0;3.8971,-4.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;1.9821,-2.567,0;1.4821,-3.433,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB03662_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.sdf

Formula	C₁₃H₂₁N₂O₇P
MW	348.29
InChIKey	YYAMSLLSQINIQO-FQLLCYBXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
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	-3
logP	1.4387
PSA	159.02
MR	81.8386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.30652
PM7_Total_Energy_ev	-4498.98017
PM7_Electronic_Energy_ev	-32585.78572
PM7_Dipole_Debye	5.08025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	340.69
PM7_COSMO_Volue_cubic_ang	392.05
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.912
PM7_Electronigativity_ev	4.912
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.88058070678128
OPENEYE_Name	(2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]pentanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)CCC)COP(=O)(O)O
Canonical_SMILES	CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/f/h17,19-20H
InChI_3D	1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
AuxInfo	1/1/N:8,7,11,12,1,9,10,5,2,3,13,4,6,14,15,18,16,19,17,20,21,22,23/E:(17,18)(19,20,21)/F:8,7,11,12,1,9,10,5,2,3,13,4,6,14,15,18,19,16,20,21,17,22,23/E:(19,20)/rA:44cCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s8;s11;s6s12;s1d5;s9s13;d6;;s4;s6;;;s10;d17s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s18;s19;s20;s21;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;3.4641,-4,0;0,-1,0;-1.7328,-.0038,0;2.5981,-3.5,0;1.7321,-3,0;.866,-2.5,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;-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;3.2141,-4.433,0;3.7141,-3.567,0;3.8971,-4.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.3481,-3.933,0;2.8481,-3.067,0;1.9821,-2.567,0;1.4821,-3.433,0;1.116,-2.067,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB03662_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p0.sdf