CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184377 (99107)

Formula C₃H₉NO₅P

MW 170.08

InChIKey WDWYJNPKBKWDBL-UUHRDHBBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.98

logP -2.3015

PSA 124.44

MR 33.734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.88794

PM7_Total_Energy_ev -2330.9136

PM7_Electronic_Energy_ev -10353.10542

PM7_Dipole_Debye 13.29073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.34

PM7_LUMO_Energy_ev 4.807

PM7_COSMO_Area_square_ang 166.04

PM7_COSMO_Volue_cubic_ang 165.57

PM7_Electron_Affinity_ev -4.807

PM7_Ionization_Energy_ev 4.34

PM7_Energy_Gap_ev 9.147

PM7_Global_Hardness_ev 4.5735

PM7_Global_Softness_ev 0.21865092380015305

PM7_Chemical_Potential_ev 0.2335

PM7_Electronigativity_ev -0.2335

PM7_Back_Donation_Energy_ev -1.143375

PM7_Electrophilicity_ev 0.005960670165081447

OPENEYE_Name [(2~{S})-2-azaniumyl-3-hydroxy-propyl] phosphate

SMILES C(C(COP(=O)([O-])[O-])[NH3+])O

Canonical_SMILES OC[C@@H](COP(=O)(O)O)[NH3+]

InChI 1/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1/fC3H9NO5P/h4H/q-1

InChI_3D 1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10/E:(6,7,8)/F:m/E:m/rA:19cCCCN+O-O-OOOPHHHHHHHHH/rB:;s1s2;s3;;;;s1;s2;s5s6d7s9;s1;s1;s2;s2;s3;s4;s4;s4;s8;/rC:;2,0,0;1,0,0;1,-1,0;5,0,0;4,1,0;4,-1,0;-1,0,0;3,0,0;4,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-1.25,-.433,0;

Duplicates ChEBI184377

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.sdf

Formula	C₃H₉NO₅P
MW	170.08
InChIKey	WDWYJNPKBKWDBL-UUHRDHBBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.98
logP	-2.3015
PSA	124.44
MR	33.734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.88794
PM7_Total_Energy_ev	-2330.9136
PM7_Electronic_Energy_ev	-10353.10542
PM7_Dipole_Debye	13.29073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.34
PM7_LUMO_Energy_ev	4.807
PM7_COSMO_Area_square_ang	166.04
PM7_COSMO_Volue_cubic_ang	165.57
PM7_Electron_Affinity_ev	-4.807
PM7_Ionization_Energy_ev	4.34
PM7_Energy_Gap_ev	9.147
PM7_Global_Hardness_ev	4.5735
PM7_Global_Softness_ev	0.21865092380015305
PM7_Chemical_Potential_ev	0.2335
PM7_Electronigativity_ev	-0.2335
PM7_Back_Donation_Energy_ev	-1.143375
PM7_Electrophilicity_ev	0.005960670165081447
OPENEYE_Name	[(2~{S})-2-azaniumyl-3-hydroxy-propyl] phosphate
SMILES	C(C(COP(=O)([O-])[O-])[NH3+])O
Canonical_SMILES	OC[C@@H](COP(=O)(O)O)[NH3+]
InChI	1/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1/fC3H9NO5P/h4H/q-1
InChI_3D	1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10/E:(6,7,8)/F:m/E:m/rA:19cCCCN+O-O-OOOPHHHHHHHHH/rB:;s1s2;s3;;;;s1;s2;s5s6d7s9;s1;s1;s2;s2;s3;s4;s4;s4;s8;/rC:;2,0,0;1,0,0;1,-1,0;5,0,0;4,1,0;4,-1,0;-1,0,0;3,0,0;4,0,0;0,-.5,0;0,.5,0;2,-.5,0;2,.5,0;1,.5,0;1.5,-1,0;.5,-1,0;1,-1.5,0;-1.25,-.433,0;
Duplicates	ChEBI184377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184377.sdf