CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03576_s0_p0 (3855)

Formula C₁₂H₁₉N₂O₈P

MW 350.26

InChIKey IZWQBQLGLAKRMN-FQLLCYBXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4.17

logP 0.0194

PSA 179.25

MR 78.1934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.80527

PM7_Total_Energy_ev -4644.15995

PM7_Electronic_Energy_ev -32992.02628

PM7_Dipole_Debye 4.39889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 331.52

PM7_COSMO_Volue_cubic_ang 385.23

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 3.0069939647996193

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

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

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

InChI 1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/f/h17,19-20H

InChI_3D 1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1

AuxInfo 1/1/N:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,15,18,16,20,21,22,23/E:(17,18)(19,20,21)/F:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,18,15,20,21,16,22,23/E:(19,20)/rA:42cCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6;s8s11;s1d5;s9s11;d6;;s4;s6;s12;;;s10;d16s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s17;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;2.5981,-3.5,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;2.2321,-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;2.3481,-3.933,0;2.8481,-3.067,0;3.0311,-3.75,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.116,-2.067,0;1.4821,-3.433,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;2.7321,-2.134,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB03576_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.sdf

Formula	C₁₂H₁₉N₂O₈P
MW	350.26
InChIKey	IZWQBQLGLAKRMN-FQLLCYBXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4.17
logP	0.0194
PSA	179.25
MR	78.1934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.80527
PM7_Total_Energy_ev	-4644.15995
PM7_Electronic_Energy_ev	-32992.02628
PM7_Dipole_Debye	4.39889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	331.52
PM7_COSMO_Volue_cubic_ang	385.23
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	3.0069939647996193
OPENEYE_Name	(2~{S},3~{R})-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]butanoic acid
SMILES	c1c(c(c(c(n1)C)O)CNC(C(=O)O)C(C)O)COP(=O)(O)O
Canonical_SMILES	C[C@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
InChI	1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/f/h17,19-20H
InChI_3D	1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
AuxInfo	1/1/N:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,15,18,16,20,21,22,23/E:(17,18)(19,20,21)/F:7,8,1,9,10,5,12,2,3,11,4,6,13,14,19,17,18,15,20,21,16,22,23/E:(19,20)/rA:42cCCCCCCCCCCCCNNOOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s5;;s3;s2;s6;s8s11;s1d5;s9s11;d6;;s4;s6;s12;;;s10;d16s20s21s22;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s17;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;2.5981,-3.5,0;0,-1,0;-1.7328,-.0038,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;0,-2,0;.866,-4.2321,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-.634,-3.366,0;2.2321,-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;2.3481,-3.933,0;2.8481,-3.067,0;3.0311,-3.75,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.116,-2.067,0;1.4821,-3.433,0;-.433,-2.25,0;2.1662,.2456,0;-.884,-3.799,0;2.7321,-2.134,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB03576_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03576_s0_p0.sdf