CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31692_s0_t1 (9683)

Formula C₄H₉NO₆P

MW 198.09

InChIKey KSLDZEIOWNDVST-RHDZHFKZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP -2.7324

PSA 141.51

MR 38.741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.66441

PM7_Total_Energy_ev -2749.55075

PM7_Electronic_Energy_ev -13624.25743

PM7_Dipole_Debye 8.3787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.639

PM7_LUMO_Energy_ev 3.385

PM7_COSMO_Area_square_ang 177.73

PM7_COSMO_Volue_cubic_ang 189.15

PM7_Electron_Affinity_ev -3.385

PM7_Ionization_Energy_ev 4.639

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -0.627

PM7_Electronigativity_ev 0.627

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 0.04899414257228315

OPENEYE_Name [(2~{S})-4-azaniumyl-2-hydroxy-3-oxo-butyl] phosphate

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

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

InChI 1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h4,7H,1-2,5H2,(H2,8,9,10)/p-1/fC4H9NO6P/h5H/q-1

InChI_3D 1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h4,7H,1-2,5H2,(H2,8,9,10)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:21cCCCCN+OOOO-O-OPHHHHHHHHH/rB:;s1;s2s3;s1;;d3;s4;;;s2;d6s9s10s11;s1;s1;s2;s2;s4;s5;s5;s8;s5;/rC:;-2,-1.7321,0;-1,0,0;-1.5,-.866,0;1,0,0;-3.5,-4.3301,0;-1.5,.866,0;-2.366,-.366,0;-3.866,-2.9641,0;-2.134,-3.9641,0;-2.5,-2.5981,0;-3,-3.4641,0;0,-.5,0;0,.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.067,-1.116,0;1,.5,0;1.5,0,0;-2.366,.134,0;1,-.5,0;

Duplicates ChEBI31692_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.sdf

Formula	C₄H₉NO₆P
MW	198.09
InChIKey	KSLDZEIOWNDVST-RHDZHFKZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	-2.7324
PSA	141.51
MR	38.741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.66441
PM7_Total_Energy_ev	-2749.55075
PM7_Electronic_Energy_ev	-13624.25743
PM7_Dipole_Debye	8.3787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.639
PM7_LUMO_Energy_ev	3.385
PM7_COSMO_Area_square_ang	177.73
PM7_COSMO_Volue_cubic_ang	189.15
PM7_Electron_Affinity_ev	-3.385
PM7_Ionization_Energy_ev	4.639
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-0.627
PM7_Electronigativity_ev	0.627
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	0.04899414257228315
OPENEYE_Name	[(2~{S})-4-azaniumyl-2-hydroxy-3-oxo-butyl] phosphate
SMILES	C(C(=O)C(COP(=O)([O-])[O-])O)[NH3+]
Canonical_SMILES	[NH3+]CC(=O)[C@H](COP(=O)(O)O)O
InChI	1/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h4,7H,1-2,5H2,(H2,8,9,10)/p-1/fC4H9NO6P/h5H/q-1
InChI_3D	1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h4,7H,1-2,5H2,(H2,8,9,10)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:21cCCCCN+OOOO-O-OPHHHHHHHHH/rB:;s1;s2s3;s1;;d3;s4;;;s2;d6s9s10s11;s1;s1;s2;s2;s4;s5;s5;s8;s5;/rC:;-2,-1.7321,0;-1,0,0;-1.5,-.866,0;1,0,0;-3.5,-4.3301,0;-1.5,.866,0;-2.366,-.366,0;-3.866,-2.9641,0;-2.134,-3.9641,0;-2.5,-2.5981,0;-3,-3.4641,0;0,-.5,0;0,.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.067,-1.116,0;1,.5,0;1.5,0,0;-2.366,.134,0;1,-.5,0;
Duplicates	ChEBI31692_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31692_s0_t1.sdf