CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7347 (3285)

Formula C₅H₁₅NO₃P

MW 168.15

InChIKey VCANKBLUHKRQLL-SNNQOQOPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.1297

PSA 67.34

MR 39.5105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.54919

PM7_Total_Energy_ev -2060.19936

PM7_Electronic_Energy_ev -10145.06097

PM7_Dipole_Debye 10.2669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.955

PM7_LUMO_Energy_ev -4.356

PM7_COSMO_Area_square_ang 198.69

PM7_COSMO_Volue_cubic_ang 208.66

PM7_Electron_Affinity_ev 4.356

PM7_Ionization_Energy_ev 12.955

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -8.6555

PM7_Electronigativity_ev 8.6555

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 8.712371235027328

OPENEYE_Name trimethyl(2-phosphonoethyl)ammonium

SMILES C[N+](C)(C)CCP(=O)(O)O

Canonical_SMILES C[N+](CCP(=O)(O)O)(C)C

InChI 1/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO3P/h7-8H/q+1

InChI_3D 1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(1,2,3)(7,8)/CRV:6+1,8-1/rA:25nCCCCCN+OOOPHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;s9;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1.25,4.433,0;-.433,5.25,0;

Duplicates ChEBI7347

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.sdf

Formula	C₅H₁₅NO₃P
MW	168.15
InChIKey	VCANKBLUHKRQLL-SNNQOQOPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.1297
PSA	67.34
MR	39.5105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.54919
PM7_Total_Energy_ev	-2060.19936
PM7_Electronic_Energy_ev	-10145.06097
PM7_Dipole_Debye	10.2669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.955
PM7_LUMO_Energy_ev	-4.356
PM7_COSMO_Area_square_ang	198.69
PM7_COSMO_Volue_cubic_ang	208.66
PM7_Electron_Affinity_ev	4.356
PM7_Ionization_Energy_ev	12.955
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-8.6555
PM7_Electronigativity_ev	8.6555
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	8.712371235027328
OPENEYE_Name	trimethyl(2-phosphonoethyl)ammonium
SMILES	C[N+](C)(C)CCP(=O)(O)O
Canonical_SMILES	C[N+](CCP(=O)(O)O)(C)C
InChI	1/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO3P/h7-8H/q+1
InChI_3D	1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3)(7,8,9)/F:1,2,3,4,5,6,8,9,7,10/E:(1,2,3)(7,8)/CRV:6+1,8-1/rA:25nCCCCCN+OOOPHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s8;s9;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;-1,4,0;1,4,0;0,5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;1.25,4.433,0;-.433,5.25,0;
Duplicates	ChEBI7347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7347.sdf