CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05273_m1_s0_p0 (5388)

Formula C₆H₁₇N₂O₁₂P₄

MW 433.1

InChIKey NFDRPXJGHKJRLJ-AMXXOBNQNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -4.48

logP -1.8688

PSA 275.84

MR 80.6964

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.74479

PM7_Total_Energy_ev -5592.77695

PM7_Electronic_Energy_ev -35739.58929

PM7_Dipole_Debye 12.50062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.269

PM7_LUMO_Energy_ev 7.49

PM7_COSMO_Area_square_ang 362.6

PM7_COSMO_Volue_cubic_ang 418.4

PM7_Electron_Affinity_ev -7.49

PM7_Ionization_Energy_ev 0.269

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev 3.6105

PM7_Electronigativity_ev -3.6105

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 1.6800760729475448

OPENEYE_Name [2-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]ethyl-(phosphonomethyl)amino]methyl-hydroxy-phosphinate

SMILES C(CN(CP(=O)([O-])O)CP(=O)(O)O)N(CP(=O)([O-])O)CP(=O)([O-])O

Canonical_SMILES OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O

InChI 1/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-3/fC6H17N2O12P4/h9-10,12,15,18H/q-3

InChI_3D 1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,16,10,13,17,11,14,18,15,19,20,21,22,23,24/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12,13,14,15,16,17,18,19,20)(21,22,23,24)/gE:(1,2,3,4)/F:2,1,6,5,3,4,8,7,19,20,15,18,11,14,16,9,12,17,10,13,24,23,21,22/E:(5,6)(9,10)(13,14)(15,18)(16,17,19,20)(23,24)/rA:41cCCCCCCNNO-O-O-OOOOOOOOOPPPPHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s2s5s6;;;;;;;;;;;;;s3s9d12s16;s4s10d13s17;s5s11d14s18;s6d15s19s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s16;s17;s18;s19;s20;/rC:;1,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,.866,0;2.5,-.866,0;-1,0,0;2,0,0;-1.134,-2.2321,0;-2.866,1.2321,0;2.134,2.2321,0;-2.866,-1.2321,0;-1.134,2.2321,0;3.866,1.2321,0;3.866,-1.2321,0;-2.5,-2.5981,0;-2.5,2.5981,0;3.5,2.5981,0;2.134,-2.2321,0;3.5,-2.5981,0;-2,-1.7321,0;-2,1.7321,0;3,1.7321,0;3,-1.7321,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.067,-1.116,0;-1.933,-.616,0;-1.933,.616,0;-1.067,1.116,0;2.067,1.116,0;2.933,.616,0;2.933,-.616,0;2.067,-1.116,0;-2.25,-3.0311,0;-3,2.5981,0;3.25,3.0311,0;2.134,-2.7321,0;4,-2.5981,0;

Duplicates DB05273_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.sdf

Formula	C₆H₁₇N₂O₁₂P₄
MW	433.1
InChIKey	NFDRPXJGHKJRLJ-AMXXOBNQNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-4.48
logP	-1.8688
PSA	275.84
MR	80.6964
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.74479
PM7_Total_Energy_ev	-5592.77695
PM7_Electronic_Energy_ev	-35739.58929
PM7_Dipole_Debye	12.50062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.269
PM7_LUMO_Energy_ev	7.49
PM7_COSMO_Area_square_ang	362.6
PM7_COSMO_Volue_cubic_ang	418.4
PM7_Electron_Affinity_ev	-7.49
PM7_Ionization_Energy_ev	0.269
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	3.6105
PM7_Electronigativity_ev	-3.6105
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	1.6800760729475448
OPENEYE_Name	[2-[bis[[hydroxy(oxido)phosphoryl]methyl]amino]ethyl-(phosphonomethyl)amino]methyl-hydroxy-phosphinate
SMILES	C(CN(CP(=O)([O-])O)CP(=O)(O)O)N(CP(=O)([O-])O)CP(=O)([O-])O
Canonical_SMILES	OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O
InChI	1/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-3/fC6H17N2O12P4/h9-10,12,15,18H/q-3
InChI_3D	1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,16,10,13,17,11,14,18,15,19,20,21,22,23,24/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12,13,14,15,16,17,18,19,20)(21,22,23,24)/gE:(1,2,3,4)/F:2,1,6,5,3,4,8,7,19,20,15,18,11,14,16,9,12,17,10,13,24,23,21,22/E:(5,6)(9,10)(13,14)(15,18)(16,17,19,20)(23,24)/rA:41cCCCCCCNNO-O-O-OOOOOOOOOPPPPHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1s3s4;s2s5s6;;;;;;;;;;;;;s3s9d12s16;s4s10d13s17;s5s11d14s18;s6d15s19s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s16;s17;s18;s19;s20;/rC:;1,0,0;-1.5,-.866,0;-1.5,.866,0;2.5,.866,0;2.5,-.866,0;-1,0,0;2,0,0;-1.134,-2.2321,0;-2.866,1.2321,0;2.134,2.2321,0;-2.866,-1.2321,0;-1.134,2.2321,0;3.866,1.2321,0;3.866,-1.2321,0;-2.5,-2.5981,0;-2.5,2.5981,0;3.5,2.5981,0;2.134,-2.2321,0;3.5,-2.5981,0;-2,-1.7321,0;-2,1.7321,0;3,1.7321,0;3,-1.7321,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.067,-1.116,0;-1.933,-.616,0;-1.933,.616,0;-1.067,1.116,0;2.067,1.116,0;2.933,.616,0;2.933,-.616,0;2.067,-1.116,0;-2.25,-3.0311,0;-3,2.5981,0;3.25,3.0311,0;2.134,-2.7321,0;4,-2.5981,0;
Duplicates	DB05273_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05273_m1_s0_p0.sdf