CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00282_p0 (242)

Formula C₃H₁₁NO₇P₂

MW 235.07

InChIKey WRUUGTRCQOWXEG-RWPUQTAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 3

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 -0.13

logP -0.963

PSA 180.93

MR 42.4164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.7149

PM7_Total_Energy_ev -3125.30816

PM7_Electronic_Energy_ev -15486.56794

PM7_Dipole_Debye 2.92957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 208.4

PM7_COSMO_Volue_cubic_ang 230.22

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.5722999139414804

OPENEYE_Name (3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid

SMILES C(CN)C(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES NCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H

InChI_3D 1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,8,9,6,10,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,7,8,9,5,10,11,6,12,13/E:(6,7,9,10)(8,11)(12,13)/rA:24nCCCNOOOOOOOPPHHHHHHHHHHH/rB:s1;s1;s2;;;s3;;;;;s3d5s8s9;s3d6s10s11;s1;s1;s2;s2;s4;s4;s7;s8;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,1,0;-2,1,0;-1,-1,0;0,1,0;-1,2,0;-2,-1,0;-3,0,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.25,.433,0;2.25,-.433,0;-.567,-1.25,0;.25,1.433,0;-1.433,2.25,0;-2.433,-1.25,0;-3.25,.433,0;

Duplicates DB00282_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.sdf

Formula	C₃H₁₁NO₇P₂
MW	235.07
InChIKey	WRUUGTRCQOWXEG-RWPUQTAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	3
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	-0.13
logP	-0.963
PSA	180.93
MR	42.4164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.7149
PM7_Total_Energy_ev	-3125.30816
PM7_Electronic_Energy_ev	-15486.56794
PM7_Dipole_Debye	2.92957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	208.4
PM7_COSMO_Volue_cubic_ang	230.22
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.5722999139414804
OPENEYE_Name	(3-amino-1-hydroxy-1-phosphono-propyl)phosphonic acid
SMILES	C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	NCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H
InChI_3D	1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,8,9,6,10,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,7,8,9,5,10,11,6,12,13/E:(6,7,9,10)(8,11)(12,13)/rA:24nCCCNOOOOOOOPPHHHHHHHHHHH/rB:s1;s1;s2;;;s3;;;;;s3d5s8s9;s3d6s10s11;s1;s1;s2;s2;s4;s4;s7;s8;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,1,0;-2,1,0;-1,-1,0;0,1,0;-1,2,0;-2,-1,0;-3,0,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.25,.433,0;2.25,-.433,0;-.567,-1.25,0;.25,1.433,0;-1.433,2.25,0;-2.433,-1.25,0;-3.25,.433,0;
Duplicates	DB00282_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00282_p0.sdf