CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11620_p0 (9329)

Formula C₆H₁₇NO₇P₂

MW 277.15

InChIKey PUUSSSIBPPTKTP-BZMATWFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.01

logP 0.2073

PSA 180.93

MR 56.8374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.08301

PM7_Total_Energy_ev -3575.19717

PM7_Electronic_Energy_ev -20316.99186

PM7_Dipole_Debye 0.94291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 269.08

PM7_COSMO_Volue_cubic_ang 296.98

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.54362681393099

OPENEYE_Name (6-amino-1-hydroxy-1-phosphono-hexyl)phosphonic acid

SMILES C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN

Canonical_SMILES NCCCCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:33nCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s6;;;;;s6d8s11s12;s6d9s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,-1,0;4,-1,0;3,1,0;2,-1,0;3,-2,0;4,1,0;5,0,0;3,-1,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;-3.25,-.433,0;-3.25,.433,0;2.567,1.25,0;1.75,-1.433,0;3.433,-2.25,0;4.433,1.25,0;5.25,-.433,0;

Duplicates DB11620_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.sdf

Formula	C₆H₁₇NO₇P₂
MW	277.15
InChIKey	PUUSSSIBPPTKTP-BZMATWFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.01
logP	0.2073
PSA	180.93
MR	56.8374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.08301
PM7_Total_Energy_ev	-3575.19717
PM7_Electronic_Energy_ev	-20316.99186
PM7_Dipole_Debye	0.94291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	269.08
PM7_COSMO_Volue_cubic_ang	296.98
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.54362681393099
OPENEYE_Name	(6-amino-1-hydroxy-1-phosphono-hexyl)phosphonic acid
SMILES	C(CCC(O)(P(=O)(O)O)P(=O)(O)O)CCN
Canonical_SMILES	NCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,11,12,9,13,14,15,16/E:(9,10,11,12,13,14)(15,16)/gE:(1,2)/F:1,2,3,4,5,6,7,10,11,12,8,13,14,9,15,16/E:(9,10,12,13)(11,14)(15,16)/rA:33nCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s6;;;;;s6d8s11s12;s6d9s13s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s10;s11;s12;s13;s14;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,-1,0;4,-1,0;3,1,0;2,-1,0;3,-2,0;4,1,0;5,0,0;3,-1,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;-3.25,-.433,0;-3.25,.433,0;2.567,1.25,0;1.75,-1.433,0;3.433,-2.25,0;4.433,1.25,0;5.25,-.433,0;
Duplicates	DB11620_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11620_p0.sdf