CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27744_p0 (7795)

Formula C₃H₈NO₅P

MW 169.07

InChIKey XDDAORKBJWWYJS-JYGMYEITNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.27

logP -0.8133

PSA 116.67

MR 32.0956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.90329

PM7_Total_Energy_ev -2317.30085

PM7_Electronic_Energy_ev -9428.17387

PM7_Dipole_Debye 3.94513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.642

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 182.18

PM7_COSMO_Volue_cubic_ang 174.65

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 9.642

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.2995782957214335

OPENEYE_Name 2-(phosphonomethylamino)acetic acid

SMILES C(=O)(CNCP(=O)(O)O)O

Canonical_SMILES OC(=O)CNCP(=O)(O)O

InChI 1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H

InChI_3D 1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10/E:(7,8)/rA:18nCCCNOOOOOPHHHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;.866,-2.9641,0;-.5,.866,0;-.866,-3.9641,0;.5,-4.3301,0;0,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-1.5,-1.7321,0;-.25,1.299,0;-.866,-4.4641,0;1,-4.3301,0;

Duplicates ChEBI27744_p0;ChEBI81834_m1_p0;ChEBI81835_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.sdf

Formula	C₃H₈NO₅P
MW	169.07
InChIKey	XDDAORKBJWWYJS-JYGMYEITNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.27
logP	-0.8133
PSA	116.67
MR	32.0956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.90329
PM7_Total_Energy_ev	-2317.30085
PM7_Electronic_Energy_ev	-9428.17387
PM7_Dipole_Debye	3.94513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.642
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	182.18
PM7_COSMO_Volue_cubic_ang	174.65
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	9.642
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.2995782957214335
OPENEYE_Name	2-(phosphonomethylamino)acetic acid
SMILES	C(=O)(CNCP(=O)(O)O)O
Canonical_SMILES	OC(=O)CNCP(=O)(O)O
InChI	1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H
InChI_3D	1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9,10/E:(5,6)(7,8,9)/F:2,3,1,4,7,5,8,9,6,10/E:(7,8)/rA:18nCCCNOOOOOPHHHHHHHH/rB:s1;;s2s3;d1;;s1;;;s3d6s8s9;s2;s2;s3;s3;s4;s7;s8;s9;/rC:;-.5,-.866,0;-.5,-2.5981,0;-1,-1.7321,0;1,0,0;.866,-2.9641,0;-.5,.866,0;-.866,-3.9641,0;.5,-4.3301,0;0,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-1.5,-1.7321,0;-.25,1.299,0;-.866,-4.4641,0;1,-4.3301,0;
Duplicates	ChEBI27744_p0;ChEBI81834_m1_p0;ChEBI81835_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27744_p0.sdf