CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03433_p7 (3716)

Formula C₁₁H₁₇N₂O₉P₂

MW 383.21

InChIKey JMZWWHLIKAYMPJ-KNGZZICKNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.73

logP -0.7339

PSA 202.87

MR 83.7826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.08869

PM7_Total_Energy_ev -4964.2557

PM7_Electronic_Energy_ev -36168.45141

PM7_Dipole_Debye 11.72758

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.211

PM7_LUMO_Energy_ev 7.702

PM7_COSMO_Area_square_ang 311.57

PM7_COSMO_Volue_cubic_ang 380.7

PM7_Electron_Affinity_ev -7.702

PM7_Ionization_Energy_ev -1.211

PM7_Energy_Gap_ev 6.491

PM7_Global_Hardness_ev 3.2455

PM7_Global_Softness_ev 0.30811893390848866

PM7_Chemical_Potential_ev 4.4565

PM7_Electronigativity_ev -4.4565

PM7_Back_Donation_Energy_ev -0.811375

PM7_Electrophilicity_ev 3.0596814435372055

OPENEYE_Name [(1~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-1-methyl-ethyl] phosphate

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

Canonical_SMILES C[C@@H](OP(=O)(O)O)C[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/p-3/fC11H17N2O9P2/h12H/q-3

InChI_3D 1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/p+1/t7-/m1/s1

AuxInfo 1/1/N:7,6,10,1,8,9,11,5,2,3,4,13,12,16,14,17,18,15,19,20,21,22,23,24/E:(15,16,17)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCNN+OOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;;s3;s2;;s7s10;s1d5;s8s10;;;s4;;;;;s9;s11;d14s17s18s21;d15s19s20s22;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s16;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,-4,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;3,-4,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;2,-5,0;2,-3,0;-2.5981,-.505,0;1,-4,0;-3.4634,-1.0063,0;2,-4,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1,-4.5,0;-1,-3.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-3,0;.5,-3,0;0,-4.5,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;

Duplicates DB03433_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.sdf

Formula	C₁₁H₁₇N₂O₉P₂
MW	383.21
InChIKey	JMZWWHLIKAYMPJ-KNGZZICKNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.73
logP	-0.7339
PSA	202.87
MR	83.7826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.08869
PM7_Total_Energy_ev	-4964.2557
PM7_Electronic_Energy_ev	-36168.45141
PM7_Dipole_Debye	11.72758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.211
PM7_LUMO_Energy_ev	7.702
PM7_COSMO_Area_square_ang	311.57
PM7_COSMO_Volue_cubic_ang	380.7
PM7_Electron_Affinity_ev	-7.702
PM7_Ionization_Energy_ev	-1.211
PM7_Energy_Gap_ev	6.491
PM7_Global_Hardness_ev	3.2455
PM7_Global_Softness_ev	0.30811893390848866
PM7_Chemical_Potential_ev	4.4565
PM7_Electronigativity_ev	-4.4565
PM7_Back_Donation_Energy_ev	-0.811375
PM7_Electrophilicity_ev	3.0596814435372055
OPENEYE_Name	[(1~{R})-2-[[3-hydroxy-2-methyl-5-(phosphonatooxymethyl)-4-pyridyl]methylammonio]-1-methyl-ethyl] phosphate
SMILES	c1c(c(c(c(n1)C)O)C[NH2+]CC(C)OP(=O)([O-])[O-])COP(=O)([O-])[O-]
Canonical_SMILES	C[C@@H](OP(=O)(O)O)C[NH2+]Cc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/p-3/fC11H17N2O9P2/h12H/q-3
InChI_3D	1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/p+1/t7-/m1/s1
AuxInfo	1/1/N:7,6,10,1,8,9,11,5,2,3,4,13,12,16,14,17,18,15,19,20,21,22,23,24/E:(15,16,17)(18,19,20)/F:m/E:m/rA:41cCCCCCCCCCCCNN+OOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;;s3;s2;;s7s10;s1d5;s8s10;;;s4;;;;;s9;s11;d14s17s18s21;d15s19s20s22;s1;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s16;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;-1,-4,0;0,-1,0;-1.7328,-.0038,0;0,-3,0;0,-4,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;3,-4,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;2,-5,0;2,-3,0;-2.5981,-.505,0;1,-4,0;-3.4634,-1.0063,0;2,-4,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1,-4.5,0;-1,-3.5,0;-1.5,-4,0;.5,-1,0;-.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.5,-3,0;.5,-3,0;0,-4.5,0;.5,-2,0;2.1662,.2456,0;-.5,-2,0;
Duplicates	DB03433_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03433_p7.sdf