CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7328_p0 (3280)

Formula C₃H₁₀NO₃P

MW 139.09

InChIKey KMMKKNKMHUQJAW-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.2256

PSA 79.37

MR 30.3238

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.78824

PM7_Total_Energy_ev -1753.6611

PM7_Electronic_Energy_ev -6928.34395

PM7_Dipole_Debye 2.72881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev 0.576

PM7_COSMO_Area_square_ang 166.82

PM7_COSMO_Volue_cubic_ang 158.38

PM7_Electron_Affinity_ev -0.576

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 9.889

PM7_Global_Hardness_ev 4.9445

PM7_Global_Softness_ev 0.20224491859642027

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.236125

PM7_Electrophilicity_ev 1.929800005056123

OPENEYE_Name 2-(methylamino)ethylphosphonic acid

SMILES CNCCP(=O)(O)O

Canonical_SMILES CNCCP(=O)(O)O

InChI 1/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,6,7,5,8/E:(5,6)/rA:18nCCCNOOOPHHHHHHHHHH/rB:;s2;s1s2;;;;s3d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s6;s7;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-3.0981,1.634,0;-2.0981,3.366,0;-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;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-2.3481,3.799,0;-3.8971,2.75,0;

Duplicates ChEBI7328_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.sdf

Formula	C₃H₁₀NO₃P
MW	139.09
InChIKey	KMMKKNKMHUQJAW-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.2256
PSA	79.37
MR	30.3238
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.78824
PM7_Total_Energy_ev	-1753.6611
PM7_Electronic_Energy_ev	-6928.34395
PM7_Dipole_Debye	2.72881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	0.576
PM7_COSMO_Area_square_ang	166.82
PM7_COSMO_Volue_cubic_ang	158.38
PM7_Electron_Affinity_ev	-0.576
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	9.889
PM7_Global_Hardness_ev	4.9445
PM7_Global_Softness_ev	0.20224491859642027
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.236125
PM7_Electrophilicity_ev	1.929800005056123
OPENEYE_Name	2-(methylamino)ethylphosphonic acid
SMILES	CNCCP(=O)(O)O
Canonical_SMILES	CNCCP(=O)(O)O
InChI	1/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(5,6,7)/F:1,2,3,4,6,7,5,8/E:(5,6)/rA:18nCCCNOOOPHHHHHHHHHH/rB:;s2;s1s2;;;;s3d5s6s7;s1;s1;s1;s2;s2;s3;s3;s4;s6;s7;/rC:;-.866,1.5,0;-1.7321,2,0;0,1,0;-3.0981,1.634,0;-2.0981,3.366,0;-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;-1.9821,1.567,0;-1.4821,2.433,0;.433,1.25,0;-2.3481,3.799,0;-3.8971,2.75,0;
Duplicates	ChEBI7328_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7328_p0.sdf