CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2567_p0 (673)

Formula C₄H₁₃NO₇P₂

MW 249.1

InChIKey OGSPWJRAVKPPFI-WMXLOSIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 4

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 0.02

logP -0.5729

PSA 180.93

MR 47.2234

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.04971

PM7_Total_Energy_ev -3275.24763

PM7_Electronic_Energy_ev -17118.60742

PM7_Dipole_Debye 2.82616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 228.66

PM7_COSMO_Volue_cubic_ang 252.65

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.5461637596899225

OPENEYE_Name (4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid

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

Canonical_SMILES NCCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/f/h7-8,10-11H

InChI_3D 1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,10,7,11,12,13,14/E:(7,8,9,10,11,12)(13,14)/gE:(1,2)/F:1,2,3,4,5,8,9,10,6,11,12,7,13,14/E:(7,8,10,11)(9,12)(13,14)/rA:27nCCCCNOOOOOOOPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;;;;;s4d6s9s10;s4d7s11s12;s1;s1;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-1,0;3,-1,0;2,1,0;1,-1,0;2,-2,0;3,1,0;4,0,0;2,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;-2.25,.433,0;1.567,1.25,0;.75,-1.433,0;2.433,-2.25,0;3.433,1.25,0;4.25,-.433,0;

Duplicates ChEBI2567_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.sdf

Formula	C₄H₁₃NO₇P₂
MW	249.1
InChIKey	OGSPWJRAVKPPFI-WMXLOSIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	4
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	0.02
logP	-0.5729
PSA	180.93
MR	47.2234
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.04971
PM7_Total_Energy_ev	-3275.24763
PM7_Electronic_Energy_ev	-17118.60742
PM7_Dipole_Debye	2.82616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	228.66
PM7_COSMO_Volue_cubic_ang	252.65
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.5461637596899225
OPENEYE_Name	(4-amino-1-hydroxy-1-phosphono-butyl)phosphonic acid
SMILES	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
Canonical_SMILES	NCCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/f/h7-8,10-11H
InChI_3D	1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,10,7,11,12,13,14/E:(7,8,9,10,11,12)(13,14)/gE:(1,2)/F:1,2,3,4,5,8,9,10,6,11,12,7,13,14/E:(7,8,10,11)(9,12)(13,14)/rA:27nCCCCNOOOOOOOPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s4;;;;;s4d6s9s10;s4d7s11s12;s1;s1;s2;s2;s3;s3;s5;s5;s8;s9;s10;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-1,0;3,-1,0;2,1,0;1,-1,0;2,-2,0;3,1,0;4,0,0;2,-1,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.25,-.433,0;-2.25,.433,0;1.567,1.25,0;.75,-1.433,0;2.433,-2.25,0;3.433,1.25,0;4.25,-.433,0;
Duplicates	ChEBI2567_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2567_p0.sdf