CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112291_p0 (13459)

Formula C₆H₁₇N₂O₂P

MW 180.19

InChIKey PFPZWHLJDGSPSV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.56

logP 1.355

PSA 99.15

MR 46.1961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.7684

PM7_Total_Energy_ev -2106.75073

PM7_Electronic_Energy_ev -10786.8823

PM7_Dipole_Debye 1.54753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 226.74

PM7_COSMO_Volue_cubic_ang 229.48

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 9.693

PM7_Global_Hardness_ev 4.8465

PM7_Global_Softness_ev 0.2063344681729083

PM7_Chemical_Potential_ev -4.4625

PM7_Electronigativity_ev 4.4625

PM7_Back_Donation_Energy_ev -1.211625

PM7_Electrophilicity_ev 2.054462627669452

OPENEYE_Name bis(3-aminopropyl)phosphinic acid

SMILES C(CN)CP(=O)(CCCN)O

Canonical_SMILES NCCCP(=O)(CCCN)O

InChI 1/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)/f/h9H

InChI_3D 1S/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/E:(1,2)(3,4)(5,6)(7,8)/rA:28nCCCCCCNNOOPHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;;s5s6d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;2,0,0;-6,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1,.5,0;1,-.5,0;-5,-.5,0;-5,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-6.25,-.433,0;-6.25,.433,0;-2.433,1.25,0;

Duplicates CHEMBL112291_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.sdf

Formula	C₆H₁₇N₂O₂P
MW	180.19
InChIKey	PFPZWHLJDGSPSV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.56
logP	1.355
PSA	99.15
MR	46.1961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.7684
PM7_Total_Energy_ev	-2106.75073
PM7_Electronic_Energy_ev	-10786.8823
PM7_Dipole_Debye	1.54753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	226.74
PM7_COSMO_Volue_cubic_ang	229.48
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	9.693
PM7_Global_Hardness_ev	4.8465
PM7_Global_Softness_ev	0.2063344681729083
PM7_Chemical_Potential_ev	-4.4625
PM7_Electronigativity_ev	4.4625
PM7_Back_Donation_Energy_ev	-1.211625
PM7_Electrophilicity_ev	2.054462627669452
OPENEYE_Name	bis(3-aminopropyl)phosphinic acid
SMILES	C(CN)CP(=O)(CCCN)O
Canonical_SMILES	NCCCP(=O)(CCCN)O
InChI	1/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)/f/h9H
InChI_3D	1S/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:1,2,3,4,5,6,7,8,10,9,11/E:(1,2)(3,4)(5,6)(7,8)/rA:28nCCCCCCNNOOPHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;;s5s6d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;2,0,0;-6,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1,.5,0;1,-.5,0;-5,-.5,0;-5,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;2.25,.433,0;2.25,-.433,0;-6.25,-.433,0;-6.25,.433,0;-2.433,1.25,0;
Duplicates	CHEMBL112291_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p0.sdf