CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4075_p0 (1649)

Formula C₂H₈NO₃P

MW 125.06

InChIKey UIQSKEDQPSEGAU-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.1691

PSA 93.36

MR 25.4225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.39698

PM7_Total_Energy_ev -1603.57506

PM7_Electronic_Energy_ev -5865.47035

PM7_Dipole_Debye 3.42838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.447

PM7_COSMO_Area_square_ang 140.89

PM7_COSMO_Volue_cubic_ang 135.11

PM7_Electron_Affinity_ev -0.447

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.976

PM7_Global_Hardness_ev 4.988

PM7_Global_Softness_ev 0.20048115477145148

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.247

PM7_Electrophilicity_ev 2.0670289695268647

OPENEYE_Name [(1~{R})-1-aminoethyl]phosphonic acid

SMILES CC(N)P(=O)(O)O

Canonical_SMILES C[C@@H](P(=O)(O)O)N

InChI 1/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:15cCCNOOOPHHHHHHHH/rB:s1;s2;;;;s2d4s5s6;s1;s1;s1;s2;s3;s3;s5;s6;/rC:;0,1,0;-1,1,0;-1,2,0;1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-1.25,1.433,0;-1.25,.567,0;1.25,2.433,0;-.433,3.25,0;

Duplicates ChEBI4075_p0;ChEBI136675_p0;ChEBI183822_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.sdf

Formula	C₂H₈NO₃P
MW	125.06
InChIKey	UIQSKEDQPSEGAU-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.1691
PSA	93.36
MR	25.4225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.39698
PM7_Total_Energy_ev	-1603.57506
PM7_Electronic_Energy_ev	-5865.47035
PM7_Dipole_Debye	3.42838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.447
PM7_COSMO_Area_square_ang	140.89
PM7_COSMO_Volue_cubic_ang	135.11
PM7_Electron_Affinity_ev	-0.447
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.976
PM7_Global_Hardness_ev	4.988
PM7_Global_Softness_ev	0.20048115477145148
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.247
PM7_Electrophilicity_ev	2.0670289695268647
OPENEYE_Name	[(1~{R})-1-aminoethyl]phosphonic acid
SMILES	CC(N)P(=O)(O)O
Canonical_SMILES	C[C@@H](P(=O)(O)O)N
InChI	1/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/t2-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:15cCCNOOOPHHHHHHHH/rB:s1;s2;;;;s2d4s5s6;s1;s1;s1;s2;s3;s3;s5;s6;/rC:;0,1,0;-1,1,0;-1,2,0;1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-1.25,1.433,0;-1.25,.567,0;1.25,2.433,0;-.433,3.25,0;
Duplicates	ChEBI4075_p0;ChEBI136675_p0;ChEBI183822_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p0.sdf