CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03662_p7 (3950)

Formula C₁₃H₁₉N₂O₇P

MW 346.28

InChIKey YYAMSLLSQINIQO-JDGJHAGBNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.96

logP 0.0216

PSA 163.6

MR 83.0963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -368.01545

PM7_Total_Energy_ev -4472.27926

PM7_Electronic_Energy_ev -33091.57814

PM7_Dipole_Debye 8.84614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.61

PM7_LUMO_Energy_ev 4.999

PM7_COSMO_Area_square_ang 313.54

PM7_COSMO_Volue_cubic_ang 376.82

PM7_Electron_Affinity_ev -4.999

PM7_Ionization_Energy_ev 1.61

PM7_Energy_Gap_ev 6.609

PM7_Global_Hardness_ev 3.3045

PM7_Global_Softness_ev 0.30261764260856405

PM7_Chemical_Potential_ev 1.6945

PM7_Electronigativity_ev -1.6945

PM7_Back_Donation_Energy_ev -0.826125

PM7_Electrophilicity_ev 0.4344575957028295

OPENEYE_Name (2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]pentanoate

SMILES c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])CCC)COP(=O)([O-])[O-]

Canonical_SMILES CCC[C@@H](C(=O)O)[NH2+]Cc1c(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)/p-2/fC13H19N2O7P/h15H/q-2

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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;1.735,2.0001,0;3,-3,0;0,-1,0;-1.7328,-.0038,0;2,-3,0;1,-3,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.5,-2.134,0;-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,-3.5,0;3,-2.5,0;3.5,-3,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2,-2.5,0;2,-3.5,0;1,-2.5,0;1,-3.5,0;0,-3.5,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;

Duplicates DB03662_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.sdf

Formula	C₁₃H₁₉N₂O₇P
MW	346.28
InChIKey	YYAMSLLSQINIQO-JDGJHAGBNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.96
logP	0.0216
PSA	163.6
MR	83.0963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-368.01545
PM7_Total_Energy_ev	-4472.27926
PM7_Electronic_Energy_ev	-33091.57814
PM7_Dipole_Debye	8.84614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.61
PM7_LUMO_Energy_ev	4.999
PM7_COSMO_Area_square_ang	313.54
PM7_COSMO_Volue_cubic_ang	376.82
PM7_Electron_Affinity_ev	-4.999
PM7_Ionization_Energy_ev	1.61
PM7_Energy_Gap_ev	6.609
PM7_Global_Hardness_ev	3.3045
PM7_Global_Softness_ev	0.30261764260856405
PM7_Chemical_Potential_ev	1.6945
PM7_Electronigativity_ev	-1.6945
PM7_Back_Donation_Energy_ev	-0.826125
PM7_Electrophilicity_ev	0.4344575957028295
OPENEYE_Name	(2~{S})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]pentanoate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]C(C(=O)[O-])CCC)COP(=O)([O-])[O-]
Canonical_SMILES	CCC[C@@H](C(=O)O)[NH2+]Cc1c(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)/p-2/fC13H19N2O7P/h15H/q-2
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)/p+1/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:m/E:m/rA:42cCCCCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHHHHHHHH/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;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1,-3,0;1.735,2.0001,0;3,-3,0;0,-1,0;-1.7328,-.0038,0;2,-3,0;1,-3,0;0,-3,0;0,2.0104,0;0,-2,0;-1.5,-3.866,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-1.5,-2.134,0;-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,-3.5,0;3,-2.5,0;3.5,-3,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2,-2.5,0;2,-3.5,0;1,-2.5,0;1,-3.5,0;0,-3.5,0;-.5,-2,0;2.1662,.2456,0;.5,-2,0;
Duplicates	DB03662_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03662_p7.sdf