CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7904_m4_s0_p0 (3530)

Formula C₃H₉NO₇P₂

MW 233.05

InChIKey WRUUGTRCQOWXEG-VYVAJHDKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -0.963

PSA 180.93

MR 42.4164

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.01826

PM7_Total_Energy_ev -3099.19289

PM7_Electronic_Energy_ev -14812.14431

PM7_Dipole_Debye 3.36358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.912

PM7_LUMO_Energy_ev 7.919

PM7_COSMO_Area_square_ang 204.34

PM7_COSMO_Volue_cubic_ang 226.9

PM7_Electron_Affinity_ev -7.919

PM7_Ionization_Energy_ev 0.912

PM7_Energy_Gap_ev 8.831

PM7_Global_Hardness_ev 4.4155

PM7_Global_Softness_ev 0.22647491790284227

PM7_Chemical_Potential_ev 3.5035

PM7_Electronigativity_ev -3.5035

PM7_Back_Donation_Energy_ev -1.103875

PM7_Electrophilicity_ev 1.3899345770580909

OPENEYE_Name [3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxy-phosphinate

SMILES C(CN)C(O)(P(=O)([O-])O)P(=O)([O-])O

Canonical_SMILES NCCC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-2/fC3H9NO7P2/h6,9H/q-2

InChI_3D 1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,9,5,7,10,6,8,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,9,10,5,7,11,6,8,12,13/E:(6,9)(7,8,10,11)(12,13)/rA:22cCCCNO-O-OOOOOPPHHHHHHHHH/rB:s1;s1;s2;;;;;s3;;;s3s5d7s10;s3s6d8s11;s1;s1;s2;s2;s4;s4;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,1,0;-2,-1,0;0,1,0;-2,1,0;-1,-1,0;-1,2,0;-3,0,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.25,.433,0;2.25,-.433,0;-.567,-1.25,0;-1.433,2.25,0;-3.25,-.433,0;

Duplicates ChEBI7904_m4_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.sdf

Formula	C₃H₉NO₇P₂
MW	233.05
InChIKey	WRUUGTRCQOWXEG-VYVAJHDKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-0.963
PSA	180.93
MR	42.4164
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.01826
PM7_Total_Energy_ev	-3099.19289
PM7_Electronic_Energy_ev	-14812.14431
PM7_Dipole_Debye	3.36358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.912
PM7_LUMO_Energy_ev	7.919
PM7_COSMO_Area_square_ang	204.34
PM7_COSMO_Volue_cubic_ang	226.9
PM7_Electron_Affinity_ev	-7.919
PM7_Ionization_Energy_ev	0.912
PM7_Energy_Gap_ev	8.831
PM7_Global_Hardness_ev	4.4155
PM7_Global_Softness_ev	0.22647491790284227
PM7_Chemical_Potential_ev	3.5035
PM7_Electronigativity_ev	-3.5035
PM7_Back_Donation_Energy_ev	-1.103875
PM7_Electrophilicity_ev	1.3899345770580909
OPENEYE_Name	[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxy-phosphinate
SMILES	C(CN)C(O)(P(=O)([O-])O)P(=O)([O-])O
Canonical_SMILES	NCCC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-2/fC3H9NO7P2/h6,9H/q-2
InChI_3D	1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,9,5,7,10,6,8,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,9,10,5,7,11,6,8,12,13/E:(6,9)(7,8,10,11)(12,13)/rA:22cCCCNO-O-OOOOOPPHHHHHHHHH/rB:s1;s1;s2;;;;;s3;;;s3s5d7s10;s3s6d8s11;s1;s1;s2;s2;s4;s4;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,1,0;-2,-1,0;0,1,0;-2,1,0;-1,-1,0;-1,2,0;-3,0,0;-1,1,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;2.25,.433,0;2.25,-.433,0;-.567,-1.25,0;-1.433,2.25,0;-3.25,-.433,0;
Duplicates	ChEBI7904_m4_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7904_m4_s0_p0.sdf