CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI631_s0_p0 (152)

Formula C₂H₈NO₄P

MW 141.06

InChIKey RTTXIBKRJFIBBG-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.3

logP -0.8585

PSA 113.59

MR 26.5843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.57011

PM7_Total_Energy_ev -1898.85091

PM7_Electronic_Energy_ev -7262.83539

PM7_Dipole_Debye 4.34494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev 0.216

PM7_COSMO_Area_square_ang 153.59

PM7_COSMO_Volue_cubic_ang 147.5

PM7_Electron_Affinity_ev -0.216

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 9.959

PM7_Global_Hardness_ev 4.9795

PM7_Global_Softness_ev 0.2008233758409479

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.244875

PM7_Electrophilicity_ev 2.2784348077116174

OPENEYE_Name [(1~{S})-2-amino-1-hydroxy-ethyl]phosphonic acid

SMILES C(C(O)P(=O)(O)O)N

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

InChI 1/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8/E:(5,6,7)/F:1,2,3,5,6,7,4,8/E:(5,6)/rA:16cCCNOOOOPHHHHHHHH/rB:s1;s1;;s2;;;s2d4s6s7;s1;s1;s2;s3;s3;s5;s6;s7;/rC:;1,0,0;-1,0,0;2,1,0;1,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;.567,1.25,0;2.433,-1.25,0;3.25,.433,0;

Duplicates ChEBI631_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.sdf

Formula	C₂H₈NO₄P
MW	141.06
InChIKey	RTTXIBKRJFIBBG-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.3
logP	-0.8585
PSA	113.59
MR	26.5843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.57011
PM7_Total_Energy_ev	-1898.85091
PM7_Electronic_Energy_ev	-7262.83539
PM7_Dipole_Debye	4.34494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	0.216
PM7_COSMO_Area_square_ang	153.59
PM7_COSMO_Volue_cubic_ang	147.5
PM7_Electron_Affinity_ev	-0.216
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	9.959
PM7_Global_Hardness_ev	4.9795
PM7_Global_Softness_ev	0.2008233758409479
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.244875
PM7_Electrophilicity_ev	2.2784348077116174
OPENEYE_Name	[(1~{S})-2-amino-1-hydroxy-ethyl]phosphonic acid
SMILES	C(C(O)P(=O)(O)O)N
Canonical_SMILES	NC[C@H](P(=O)(O)O)O
InChI	1/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8/E:(5,6,7)/F:1,2,3,5,6,7,4,8/E:(5,6)/rA:16cCCNOOOOPHHHHHHHH/rB:s1;s1;;s2;;;s2d4s6s7;s1;s1;s2;s3;s3;s5;s6;s7;/rC:;1,0,0;-1,0,0;2,1,0;1,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;.567,1.25,0;2.433,-1.25,0;3.25,.433,0;
Duplicates	ChEBI631_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p0.sdf