CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02142_p7 (2404)

Formula C₈H₁₂N₂O₅P

MW 247.17

InChIKey ZMJGSOSNSPKHNH-KHSIIJEUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP -0.5532

PSA 137.33

MR 57.1952

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.67944

PM7_Total_Energy_ev -3171.98983

PM7_Electronic_Energy_ev -18646.44829

PM7_Dipole_Debye 15.51405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.442

PM7_LUMO_Energy_ev 2.461

PM7_COSMO_Area_square_ang 228.78

PM7_COSMO_Volue_cubic_ang 251.13

PM7_Electron_Affinity_ev -2.461

PM7_Ionization_Energy_ev 4.442

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -0.9905

PM7_Electronigativity_ev 0.9905

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 0.14212519918875852

OPENEYE_Name [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl phosphate

SMILES c1c(c(c(c(n1)C)O)C[NH3+])COP(=O)([O-])[O-]

Canonical_SMILES [NH3+]Cc1c(COP(=O)(O)O)cnc(c1O)C

InChI 1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1/fC8H12N2O5P/h9H/q-1

InChI_3D 1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p+1

AuxInfo 1/1/N:6,7,1,8,5,2,3,4,10,9,12,11,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:28nCCCCCCCCNN+OOO-O-OPHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;;s4;;;s8;d11s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s12;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-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,-2,0;-.5,-2,0;2.1662,.2456,0;0,-2.5,0;

Duplicates DB02142_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.sdf

Formula	C₈H₁₂N₂O₅P
MW	247.17
InChIKey	ZMJGSOSNSPKHNH-KHSIIJEUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	-0.5532
PSA	137.33
MR	57.1952
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.67944
PM7_Total_Energy_ev	-3171.98983
PM7_Electronic_Energy_ev	-18646.44829
PM7_Dipole_Debye	15.51405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.442
PM7_LUMO_Energy_ev	2.461
PM7_COSMO_Area_square_ang	228.78
PM7_COSMO_Volue_cubic_ang	251.13
PM7_Electron_Affinity_ev	-2.461
PM7_Ionization_Energy_ev	4.442
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-0.9905
PM7_Electronigativity_ev	0.9905
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	0.14212519918875852
OPENEYE_Name	[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridyl]methyl phosphate
SMILES	c1c(c(c(c(n1)C)O)C[NH3+])COP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]Cc1c(COP(=O)(O)O)cnc(c1O)C
InChI	1/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1/fC8H12N2O5P/h9H/q-1
InChI_3D	1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p+1
AuxInfo	1/1/N:6,7,1,8,5,2,3,4,10,9,12,11,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:28nCCCCCCCCNN+OOO-O-OPHHHHHHHHHHHH/rB:d1;s2;d3;s4;s5;s3;s2;s1d5;s7;;s4;;;s8;d11s13s14s15;s1;s6;s6;s6;s7;s7;s8;s8;s10;s10;s12;s10;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-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,-2,0;-.5,-2,0;2.1662,.2456,0;0,-2.5,0;
Duplicates	DB02142_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02142_p7.sdf