CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112291_p7 (13460)

Formula C₆H₁₈N₂O₂P

MW 181.19

InChIKey PFPZWHLJDGSPSV-AETFHGSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -1.4792

PSA 102.39

MR 48.7115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.84617

PM7_Total_Energy_ev -2112.65236

PM7_Electronic_Energy_ev -11501.72631

PM7_Dipole_Debye 14.29316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.233

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 212.93

PM7_COSMO_Volue_cubic_ang 219.27

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 11.233

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.4185

PM7_Electronigativity_ev 7.4185

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 7.213808133438197

OPENEYE_Name bis(3-azaniumylpropyl)phosphinate

SMILES C(C[NH3+])CP(=O)(CCC[NH3+])[O-]

Canonical_SMILES [NH3+]CCCP(=O)(CCC[NH3+])O

InChI 1/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)/p+1/fC6H18N2O2P/h7-8H/q+1

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

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:m/E:m/rA:29nCCCCCCN+N+OO-PHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;;s5s6d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;1,-1,0;-5,1,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1.5,0,0;1,.5,0;-5.5,0,0;-5,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5.5,1,0;-4.5,1,0;1,-1.5,0;-5,1.5,0;

Duplicates CHEMBL112291_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.sdf

Formula	C₆H₁₈N₂O₂P
MW	181.19
InChIKey	PFPZWHLJDGSPSV-AETFHGSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-1.4792
PSA	102.39
MR	48.7115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.84617
PM7_Total_Energy_ev	-2112.65236
PM7_Electronic_Energy_ev	-11501.72631
PM7_Dipole_Debye	14.29316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.233
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	212.93
PM7_COSMO_Volue_cubic_ang	219.27
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	11.233
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.4185
PM7_Electronigativity_ev	7.4185
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	7.213808133438197
OPENEYE_Name	bis(3-azaniumylpropyl)phosphinate
SMILES	C(C[NH3+])CP(=O)(CCC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCP(=O)(CCC[NH3+])O
InChI	1/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)/p+1/fC6H18N2O2P/h7-8H/q+1
InChI_3D	1S/C6H17N2O2P/c7-3-1-5-11(9,10)6-2-4-8/h1-8H2,(H,9,10)/p+2
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:m/E:m/rA:29nCCCCCCN+N+OO-PHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;;;s5s6d9s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;-4,0,0;1,0,0;-5,0,0;-1,0,0;-3,0,0;1,-1,0;-5,1,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;-4,.5,0;-4,-.5,0;1.5,0,0;1,.5,0;-5.5,0,0;-5,-.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5.5,1,0;-4.5,1,0;1,-1.5,0;-5,1.5,0;
Duplicates	CHEMBL112291_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112291_p7.sdf