CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7328_p7 (3281)

Formula C₃H₉NO₃P

MW 138.08

InChIKey KMMKKNKMHUQJAW-NXJMWNFBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -1.6427

PSA 83.95

MR 31.5815

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.4034

PM7_Total_Energy_ev -1737.71612

PM7_Electronic_Energy_ev -6800.70716

PM7_Dipole_Debye 22.28211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.652

PM7_LUMO_Energy_ev 2.819

PM7_COSMO_Area_square_ang 160.8

PM7_COSMO_Volue_cubic_ang 153.36

PM7_Electron_Affinity_ev -2.819

PM7_Ionization_Energy_ev 2.652

PM7_Energy_Gap_ev 5.471

PM7_Global_Hardness_ev 2.7355

PM7_Global_Softness_ev 0.3655638822884299

PM7_Chemical_Potential_ev 0.0835

PM7_Electronigativity_ev -0.0835

PM7_Back_Donation_Energy_ev -0.683875

PM7_Electrophilicity_ev 0.0012744013891427526

OPENEYE_Name methyl(2-phosphonatoethyl)ammonium

SMILES C[NH2+]CCP(=O)([O-])[O-]

Canonical_SMILES C[NH2+]CCP(=O)(O)O

InChI 1/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1/fC3H9NO3P/h4H/q-1

InChI_3D 1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:m/E:m/rA:17nCCCN+OO-O-PHHHHHHHHH/rB:;s2;s1s2;;;;s3d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;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;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;.5,1,0;

Duplicates ChEBI7328_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.sdf

Formula	C₃H₉NO₃P
MW	138.08
InChIKey	KMMKKNKMHUQJAW-NXJMWNFBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-1.6427
PSA	83.95
MR	31.5815
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.4034
PM7_Total_Energy_ev	-1737.71612
PM7_Electronic_Energy_ev	-6800.70716
PM7_Dipole_Debye	22.28211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.652
PM7_LUMO_Energy_ev	2.819
PM7_COSMO_Area_square_ang	160.8
PM7_COSMO_Volue_cubic_ang	153.36
PM7_Electron_Affinity_ev	-2.819
PM7_Ionization_Energy_ev	2.652
PM7_Energy_Gap_ev	5.471
PM7_Global_Hardness_ev	2.7355
PM7_Global_Softness_ev	0.3655638822884299
PM7_Chemical_Potential_ev	0.0835
PM7_Electronigativity_ev	-0.0835
PM7_Back_Donation_Energy_ev	-0.683875
PM7_Electrophilicity_ev	0.0012744013891427526
OPENEYE_Name	methyl(2-phosphonatoethyl)ammonium
SMILES	C[NH2+]CCP(=O)([O-])[O-]
Canonical_SMILES	C[NH2+]CCP(=O)(O)O
InChI	1/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1/fC3H9NO3P/h4H/q-1
InChI_3D	1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:m/E:m/rA:17nCCCN+OO-O-PHHHHHHHHH/rB:;s2;s1s2;;;;s3d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;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;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;.5,1,0;
Duplicates	ChEBI7328_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p7.sdf