CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7265_p7 (3261)

Formula C₄H₁₁NO₃P

MW 152.11

InChIKey QVUUJUCAEDDQDR-XPXWGPDLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP -1.6914

PSA 71.78

MR 36.4828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.04262

PM7_Total_Energy_ev -1887.69254

PM7_Electronic_Energy_ev -8341.84678

PM7_Dipole_Debye 22.71432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.534

PM7_LUMO_Energy_ev 2.806

PM7_COSMO_Area_square_ang 170.4

PM7_COSMO_Volue_cubic_ang 174.11

PM7_Electron_Affinity_ev -2.806

PM7_Ionization_Energy_ev 2.534

PM7_Energy_Gap_ev 5.34

PM7_Global_Hardness_ev 2.67

PM7_Global_Softness_ev 0.37453183520599254

PM7_Chemical_Potential_ev 0.136

PM7_Electronigativity_ev -0.136

PM7_Back_Donation_Energy_ev -0.6675

PM7_Electrophilicity_ev 0.003463670411985019

OPENEYE_Name dimethyl(2-phosphonatoethyl)ammonium

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

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

InChI 1/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO3P/h5H/q-1

InChI_3D 1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(6,7,8)/F:m/E:m/rA:20nCCCCN+OO-O-PHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;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,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;

Duplicates ChEBI7265_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.sdf

Formula	C₄H₁₁NO₃P
MW	152.11
InChIKey	QVUUJUCAEDDQDR-XPXWGPDLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	-1.6914
PSA	71.78
MR	36.4828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.04262
PM7_Total_Energy_ev	-1887.69254
PM7_Electronic_Energy_ev	-8341.84678
PM7_Dipole_Debye	22.71432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.534
PM7_LUMO_Energy_ev	2.806
PM7_COSMO_Area_square_ang	170.4
PM7_COSMO_Volue_cubic_ang	174.11
PM7_Electron_Affinity_ev	-2.806
PM7_Ionization_Energy_ev	2.534
PM7_Energy_Gap_ev	5.34
PM7_Global_Hardness_ev	2.67
PM7_Global_Softness_ev	0.37453183520599254
PM7_Chemical_Potential_ev	0.136
PM7_Electronigativity_ev	-0.136
PM7_Back_Donation_Energy_ev	-0.6675
PM7_Electrophilicity_ev	0.003463670411985019
OPENEYE_Name	dimethyl(2-phosphonatoethyl)ammonium
SMILES	C[NH+](C)CCP(=O)([O-])[O-]
Canonical_SMILES	C[NH+](CCP(=O)(O)O)C
InChI	1/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO3P/h5H/q-1
InChI_3D	1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(6,7,8)/F:m/E:m/rA:20nCCCCN+OO-O-PHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;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,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;
Duplicates	ChEBI7265_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p7.sdf