CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111858_s0_p7 (12950)

Formula C₅H₁₆N₂O₂P

MW 167.17

InChIKey BYVZTECKEWPHLD-CXJXJMCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

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 -1.72

logP -1.8693

PSA 102.39

MR 43.9045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.23388

PM7_Total_Energy_ev -1963.59134

PM7_Electronic_Energy_ev -10355.588

PM7_Dipole_Debye 4.33538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -2.269

PM7_COSMO_Area_square_ang 188.62

PM7_COSMO_Volue_cubic_ang 195.23

PM7_Electron_Affinity_ev 2.269

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 10.166

PM7_Global_Hardness_ev 5.083

PM7_Global_Softness_ev 0.1967342120794806

PM7_Chemical_Potential_ev -7.352

PM7_Electronigativity_ev 7.352

PM7_Back_Donation_Energy_ev -1.27075

PM7_Electrophilicity_ev 5.316929372417864

OPENEYE_Name 2-azaniumylethyl(3-azaniumylpropyl)phosphinate

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

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

InChI 1/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/p+1/fC5H16N2O2P/h6-7H/q+1

InChI_3D 1S/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:26cCCCCCN+N+OO-PHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;;;s4s5d8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s6;s7;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;1,-1,0;-5,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5,-.5,0;-5,.5,0;1,-1.5,0;-5.5,0,0;

Duplicates CHEMBL111858_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.sdf

Formula	C₅H₁₆N₂O₂P
MW	167.17
InChIKey	BYVZTECKEWPHLD-CXJXJMCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
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	-1.72
logP	-1.8693
PSA	102.39
MR	43.9045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.23388
PM7_Total_Energy_ev	-1963.59134
PM7_Electronic_Energy_ev	-10355.588
PM7_Dipole_Debye	4.33538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-2.269
PM7_COSMO_Area_square_ang	188.62
PM7_COSMO_Volue_cubic_ang	195.23
PM7_Electron_Affinity_ev	2.269
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	10.166
PM7_Global_Hardness_ev	5.083
PM7_Global_Softness_ev	0.1967342120794806
PM7_Chemical_Potential_ev	-7.352
PM7_Electronigativity_ev	7.352
PM7_Back_Donation_Energy_ev	-1.27075
PM7_Electrophilicity_ev	5.316929372417864
OPENEYE_Name	2-azaniumylethyl(3-azaniumylpropyl)phosphinate
SMILES	C(C[NH3+])CP(=O)(CC[NH3+])[O-]
Canonical_SMILES	[NH3+]CCC[P@](=O)(CC[NH3+])O
InChI	1/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/p+1/fC5H16N2O2P/h6-7H/q+1
InChI_3D	1S/C5H15N2O2P/c6-2-1-4-10(8,9)5-3-7/h1-7H2,(H,8,9)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(8,9)/F:m/E:m/rA:26cCCCCCN+N+OO-PHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s2;s3;;;s4s5d8s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s6;s7;/rC:;1,0,0;-4,0,0;-1,0,0;-3,0,0;1,-1,0;-5,0,0;-2,-1,0;-2,1,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-4,-.5,0;-4,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;1.5,-1,0;.5,-1,0;-5,-.5,0;-5,.5,0;1,-1.5,0;-5.5,0,0;
Duplicates	CHEMBL111858_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111858_s0_p7.sdf