CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112248_s0_p7 (13414)

Formula C₄H₁₄N₂O₂P

MW 153.14

InChIKey OXYYFALHJULFJL-GLEPORQLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

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 -1.36

logP -1.9118

PSA 102.39

MR 39.0975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.56927

PM7_Total_Energy_ev -1813.4878

PM7_Electronic_Energy_ev -8742.97847

PM7_Dipole_Debye 3.66587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.386

PM7_LUMO_Energy_ev -2.92

PM7_COSMO_Area_square_ang 174.61

PM7_COSMO_Volue_cubic_ang 178.71

PM7_Electron_Affinity_ev 2.92

PM7_Ionization_Energy_ev 12.386

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -7.653

PM7_Electronigativity_ev 7.653

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 6.187239488696387

OPENEYE_Name azaniumylmethyl(3-azaniumylpropyl)phosphinate

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

Canonical_SMILES [NH3+]CCC[P@@](=O)(C[NH3+])O

InChI 1/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/p+1/fC4H14N2O2P/h5-6H/q+1

InChI_3D 1S/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:23cCCCCN+N+OO-PHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s3s4d7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s5;s6;/rC:;1,0,0;-1,0,0;-3,0,0;1,-1,0;-4,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-3,-.5,0;-3,.5,0;1.5,-1,0;.5,-1,0;-4,.5,0;-4,-.5,0;1,-1.5,0;-4.5,0,0;

Duplicates CHEMBL112248_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.sdf

Formula	C₄H₁₄N₂O₂P
MW	153.14
InChIKey	OXYYFALHJULFJL-GLEPORQLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
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	-1.36
logP	-1.9118
PSA	102.39
MR	39.0975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.56927
PM7_Total_Energy_ev	-1813.4878
PM7_Electronic_Energy_ev	-8742.97847
PM7_Dipole_Debye	3.66587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.386
PM7_LUMO_Energy_ev	-2.92
PM7_COSMO_Area_square_ang	174.61
PM7_COSMO_Volue_cubic_ang	178.71
PM7_Electron_Affinity_ev	2.92
PM7_Ionization_Energy_ev	12.386
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-7.653
PM7_Electronigativity_ev	7.653
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	6.187239488696387
OPENEYE_Name	azaniumylmethyl(3-azaniumylpropyl)phosphinate
SMILES	C(C[NH3+])CP(=O)(C[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[P@@](=O)(C[NH3+])O
InChI	1/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/p+1/fC4H14N2O2P/h5-6H/q+1
InChI_3D	1S/C4H13N2O2P/c5-2-1-3-9(7,8)4-6/h1-6H2,(H,7,8)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(7,8)/F:m/E:m/rA:23cCCCCN+N+OO-PHHHHHHHHHHHHHH/rB:s1;s1;;s2;s4;;;s3s4d7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s5;s6;/rC:;1,0,0;-1,0,0;-3,0,0;1,-1,0;-4,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-3,-.5,0;-3,.5,0;1.5,-1,0;.5,-1,0;-4,.5,0;-4,-.5,0;1,-1.5,0;-4.5,0,0;
Duplicates	CHEMBL112248_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112248_s0_p7.sdf