CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19029_s0_p7 (7074)

Formula C₃H₉NO₄P

MW 154.08

InChIKey YBOLZUJJGUZUDC-DQCNDPDONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP -1.2739

PSA 104.21

MR 32.5722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.68352

PM7_Total_Energy_ev -2035.91689

PM7_Electronic_Energy_ev -8830.29854

PM7_Dipole_Debye 10.68166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.237

PM7_LUMO_Energy_ev 5.602

PM7_COSMO_Area_square_ang 156.51

PM7_COSMO_Volue_cubic_ang 153.26

PM7_Electron_Affinity_ev -5.602

PM7_Ionization_Energy_ev 4.237

PM7_Energy_Gap_ev 9.839

PM7_Global_Hardness_ev 4.9195

PM7_Global_Softness_ev 0.20327269031405631

PM7_Chemical_Potential_ev 0.6825

PM7_Electronigativity_ev -0.6825

PM7_Back_Donation_Energy_ev -1.229875

PM7_Electrophilicity_ev 0.047342844801300944

OPENEYE_Name [(1~{S})-2-azaniumyl-1-methyl-ethyl] phosphate

SMILES CC(C[NH3+])OP(=O)([O-])[O-]

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

InChI 1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/fC3H9NO4P/h4H/q-1

InChI_3D 1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/rA:18cCCCN+OO-O-OPHHHHHHHHH/rB:;s1s2;s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s4;s4;s4;/rC:;0,2,0;0,1,0;0,3,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.5,3,0;0,3.5,0;.5,3,0;

Duplicates ChEBI19029_s0_p7;ChEBI28293_p7;ChEBI28390_p7;ChEBI58563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.sdf

Formula	C₃H₉NO₄P
MW	154.08
InChIKey	YBOLZUJJGUZUDC-DQCNDPDONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	-1.2739
PSA	104.21
MR	32.5722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.68352
PM7_Total_Energy_ev	-2035.91689
PM7_Electronic_Energy_ev	-8830.29854
PM7_Dipole_Debye	10.68166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.237
PM7_LUMO_Energy_ev	5.602
PM7_COSMO_Area_square_ang	156.51
PM7_COSMO_Volue_cubic_ang	153.26
PM7_Electron_Affinity_ev	-5.602
PM7_Ionization_Energy_ev	4.237
PM7_Energy_Gap_ev	9.839
PM7_Global_Hardness_ev	4.9195
PM7_Global_Softness_ev	0.20327269031405631
PM7_Chemical_Potential_ev	0.6825
PM7_Electronigativity_ev	-0.6825
PM7_Back_Donation_Energy_ev	-1.229875
PM7_Electrophilicity_ev	0.047342844801300944
OPENEYE_Name	[(1~{S})-2-azaniumyl-1-methyl-ethyl] phosphate
SMILES	CC(C[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]C[C@@H](OP(=O)(O)O)C
InChI	1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/fC3H9NO4P/h4H/q-1
InChI_3D	1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/E:(5,6,7)/F:m/E:m/rA:18cCCCN+OO-O-OPHHHHHHHHH/rB:;s1s2;s2;;;;s3;d5s6s7s8;s1;s1;s1;s2;s2;s3;s4;s4;s4;/rC:;0,2,0;0,1,0;0,3,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;.5,2,0;.5,1,0;-.5,3,0;0,3.5,0;.5,3,0;
Duplicates	ChEBI19029_s0_p7;ChEBI28293_p7;ChEBI28390_p7;ChEBI58563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019000-0000019249/ChEBI19029_s0_p7.sdf