CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02824_p7 (3097)

Formula C₁₀H₁₃N₂O₇P

MW 304.2

InChIKey FEVQWBMNLWUBTF-HQLJXDSUNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 -5.48

logP -1.1471

PSA 163.6

MR 68.6753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.5435

PM7_Total_Energy_ev -4022.61583

PM7_Electronic_Energy_ev -25862.1131

PM7_Dipole_Debye 12.10995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.539

PM7_LUMO_Energy_ev 4.934

PM7_COSMO_Area_square_ang 273.76

PM7_COSMO_Volue_cubic_ang 310.48

PM7_Electron_Affinity_ev -4.934

PM7_Ionization_Energy_ev 1.539

PM7_Energy_Gap_ev 6.473

PM7_Global_Hardness_ev 3.2365

PM7_Global_Softness_ev 0.3089757454039858

PM7_Chemical_Potential_ev 1.6975

PM7_Electronigativity_ev -1.6975

PM7_Back_Donation_Energy_ev -0.809125

PM7_Electrophilicity_ev 0.4451577707399969

OPENEYE_Name 2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]acetate

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

Canonical_SMILES OC(=O)C[NH2+]Cc1c(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)/p-2/fC10H13N2O7P/h11H/q-2

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)/p+1

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:m/E:m/rA:33nCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHH/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;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-4,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-4.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-4.5,0;-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;-.5,-3,0;.5,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates DB02824_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.sdf

Formula	C₁₀H₁₃N₂O₇P
MW	304.2
InChIKey	FEVQWBMNLWUBTF-HQLJXDSUNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	-5.48
logP	-1.1471
PSA	163.6
MR	68.6753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.5435
PM7_Total_Energy_ev	-4022.61583
PM7_Electronic_Energy_ev	-25862.1131
PM7_Dipole_Debye	12.10995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.539
PM7_LUMO_Energy_ev	4.934
PM7_COSMO_Area_square_ang	273.76
PM7_COSMO_Volue_cubic_ang	310.48
PM7_Electron_Affinity_ev	-4.934
PM7_Ionization_Energy_ev	1.539
PM7_Energy_Gap_ev	6.473
PM7_Global_Hardness_ev	3.2365
PM7_Global_Softness_ev	0.3089757454039858
PM7_Chemical_Potential_ev	1.6975
PM7_Electronigativity_ev	-1.6975
PM7_Back_Donation_Energy_ev	-0.809125
PM7_Electrophilicity_ev	0.4451577707399969
OPENEYE_Name	2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]acetate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]CC(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)C[NH2+]Cc1c(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)/p-2/fC10H13N2O7P/h11H/q-2
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)/p+1
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:m/E:m/rA:33nCCCCCCCCCCNN+OOOO-O-O-OPHHHHHHHHHHHHH/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;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,-4,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,2.0104,0;0,-2,0;-.866,-4.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;.866,-4.5,0;-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;-.5,-3,0;.5,-3,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	DB02824_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02824_p7.sdf