CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01993_p0 (2241)

Formula C₁₁H₁₇N₂O₇P

MW 320.24

InChIKey WACJCHFWJNNBPR-PEXXNLCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 2

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 -3.99

logP 0.6585

PSA 159.02

MR 72.2246

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.60863

PM7_Total_Energy_ev -4198.54196

PM7_Electronic_Energy_ev -28563.75003

PM7_Dipole_Debye 5.18958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 296.96

PM7_COSMO_Volue_cubic_ang 345.42

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.8788897025687246

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

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

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

InChI 1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/f/h15,17-18H

InChI_3D 1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1

AuxInfo 1/1/N:7,8,1,9,10,5,11,2,3,4,6,12,13,16,14,17,15,18,19,20,21/E:(15,16)(17,18,19)/F:7,8,1,9,10,5,11,2,3,4,6,12,13,16,17,14,18,19,15,20,21/E:(17,18)/rA:38cCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6s8;s1d5;s9s11;d6;;s4;s6;;;s10;d15s18s19s20;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s16;s17;s18;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;1.7321,-3,0;0,-1,0;-1.7328,-.0038,0;.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;1.4821,-3.433,0;1.9821,-2.567,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;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 DB01993_p0;DB04467_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.sdf

Formula	C₁₁H₁₇N₂O₇P
MW	320.24
InChIKey	WACJCHFWJNNBPR-PEXXNLCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	2
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	-3.99
logP	0.6585
PSA	159.02
MR	72.2246
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.60863
PM7_Total_Energy_ev	-4198.54196
PM7_Electronic_Energy_ev	-28563.75003
PM7_Dipole_Debye	5.18958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	296.96
PM7_COSMO_Volue_cubic_ang	345.42
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.8788897025687246
OPENEYE_Name	(2~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]propanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)C)COP(=O)(O)O
Canonical_SMILES	OC(=O)[C@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C
InChI	1/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/f/h15,17-18H
InChI_3D	1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m1/s1
AuxInfo	1/1/N:7,8,1,9,10,5,11,2,3,4,6,12,13,16,14,17,15,18,19,20,21/E:(15,16)(17,18,19)/F:7,8,1,9,10,5,11,2,3,4,6,12,13,16,17,14,18,19,15,20,21/E:(17,18)/rA:38cCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6s8;s1d5;s9s11;d6;;s4;s6;;;s10;d15s18s19s20;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s16;s17;s18;s19;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.366,-3.366,0;1.735,2.0001,0;1.7321,-3,0;0,-1,0;-1.7328,-.0038,0;.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;1.4821,-3.433,0;1.9821,-2.567,0;2.1651,-3.25,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;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	DB01993_p0;DB04467_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01993_p0.sdf