CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1449_p0 (344)

Formula C₃H₈NO₅P

MW 169.07

InChIKey HIQNVODXENYOFK-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -0.6762

PSA 119.66

MR 31.5145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.23189

PM7_Total_Energy_ev -2317.67248

PM7_Electronic_Energy_ev -9858.23176

PM7_Dipole_Debye 2.83421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 173.07

PM7_COSMO_Volue_cubic_ang 170.23

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.786657088527361

OPENEYE_Name (3-amino-2-oxo-propyl) dihydrogen phosphate

SMILES C(=O)(CN)COP(=O)(O)O

Canonical_SMILES NCC(=O)COP(=O)(O)O

InChI 1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:2,3,1,4,5,7,8,6,9,10/E:(6,7)/rA:18nCCCNOOOOOPHHHHHHHH/rB:s1;s1;s2;d1;;;;s3;d6s7s8s9;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates ChEBI1449_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.sdf

Formula	C₃H₈NO₅P
MW	169.07
InChIKey	HIQNVODXENYOFK-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-0.6762
PSA	119.66
MR	31.5145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.23189
PM7_Total_Energy_ev	-2317.67248
PM7_Electronic_Energy_ev	-9858.23176
PM7_Dipole_Debye	2.83421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	173.07
PM7_COSMO_Volue_cubic_ang	170.23
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.786657088527361
OPENEYE_Name	(3-amino-2-oxo-propyl) dihydrogen phosphate
SMILES	C(=O)(CN)COP(=O)(O)O
Canonical_SMILES	NCC(=O)COP(=O)(O)O
InChI	1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:2,3,1,4,5,7,8,6,9,10/E:(6,7)/rA:18nCCCNOOOOOPHHHHHHHH/rB:s1;s1;s2;d1;;;;s3;d6s7s8s9;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	ChEBI1449_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p0.sdf