CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7265_p0 (3260)

Formula C₄H₁₂NO₃P

MW 153.12

InChIKey QVUUJUCAEDDQDR-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP -0.2743

PSA 70.58

MR 35.2251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.60018

PM7_Total_Energy_ev -1903.43337

PM7_Electronic_Energy_ev -8316.84984

PM7_Dipole_Debye 2.725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev 0.599

PM7_COSMO_Area_square_ang 183.38

PM7_COSMO_Volue_cubic_ang 181.65

PM7_Electron_Affinity_ev -0.599

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 9.597

PM7_Global_Hardness_ev 4.7985

PM7_Global_Softness_ev 0.2083984578514119

PM7_Chemical_Potential_ev -4.1995

PM7_Electronigativity_ev 4.1995

PM7_Back_Donation_Energy_ev -1.199625

PM7_Electrophilicity_ev 1.8376367875377722

OPENEYE_Name 2-(dimethylamino)ethylphosphonic acid

SMILES CN(C)CCP(=O)(O)O

Canonical_SMILES CN(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)/f/h6-7H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(6,7,8)/F:1,2,3,4,5,7,8,6,9/E:(1,2)(6,7)/rA:21nCCCCNOOOPHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;2.0981,3.366,0;3.0981,1.634,0;3.4641,3,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;3.5981,1.634,0;3.4641,3.5,0;

Duplicates ChEBI7265_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.sdf

Formula	C₄H₁₂NO₃P
MW	153.12
InChIKey	QVUUJUCAEDDQDR-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	-0.2743
PSA	70.58
MR	35.2251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.60018
PM7_Total_Energy_ev	-1903.43337
PM7_Electronic_Energy_ev	-8316.84984
PM7_Dipole_Debye	2.725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	0.599
PM7_COSMO_Area_square_ang	183.38
PM7_COSMO_Volue_cubic_ang	181.65
PM7_Electron_Affinity_ev	-0.599
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	9.597
PM7_Global_Hardness_ev	4.7985
PM7_Global_Softness_ev	0.2083984578514119
PM7_Chemical_Potential_ev	-4.1995
PM7_Electronigativity_ev	4.1995
PM7_Back_Donation_Energy_ev	-1.199625
PM7_Electrophilicity_ev	1.8376367875377722
OPENEYE_Name	2-(dimethylamino)ethylphosphonic acid
SMILES	CN(C)CCP(=O)(O)O
Canonical_SMILES	CN(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)/f/h6-7H
InChI_3D	1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(1,2)(6,7,8)/F:1,2,3,4,5,7,8,6,9/E:(1,2)(6,7)/rA:21nCCCCNOOOPHHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4d6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;2.0981,3.366,0;3.0981,1.634,0;3.4641,3,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;3.5981,1.634,0;3.4641,3.5,0;
Duplicates	ChEBI7265_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7265_p0.sdf