CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29567_p7 (8704)

Formula C₃H₇NO₅P

MW 168.07

InChIKey HNBPGMZUKDCQEE-QHORGJBTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP -1.7473

PSA 121.28

MR 32.7722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.39097

PM7_Total_Energy_ev -2305.02507

PM7_Electronic_Energy_ev -10012.5166

PM7_Dipole_Debye 9.57205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.887

PM7_LUMO_Energy_ev 4.572

PM7_COSMO_Area_square_ang 159.35

PM7_COSMO_Volue_cubic_ang 158.27

PM7_Electron_Affinity_ev -4.572

PM7_Ionization_Energy_ev 4.887

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -0.1575

PM7_Electronigativity_ev 0.1575

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 0.0026225023786869647

OPENEYE_Name [(2~{R})-2-azaniumylpropanoyl] phosphate

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

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

InChI 1/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1

InChI_3D 1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p+1/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:17cCCCN+OOO-O-OPHHHHHHH/rB:;s1s2;s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI29567_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.sdf

Formula	C₃H₇NO₅P
MW	168.07
InChIKey	HNBPGMZUKDCQEE-QHORGJBTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	-1.7473
PSA	121.28
MR	32.7722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.39097
PM7_Total_Energy_ev	-2305.02507
PM7_Electronic_Energy_ev	-10012.5166
PM7_Dipole_Debye	9.57205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.887
PM7_LUMO_Energy_ev	4.572
PM7_COSMO_Area_square_ang	159.35
PM7_COSMO_Volue_cubic_ang	158.27
PM7_Electron_Affinity_ev	-4.572
PM7_Ionization_Energy_ev	4.887
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-0.1575
PM7_Electronigativity_ev	0.1575
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	0.0026225023786869647
OPENEYE_Name	[(2~{R})-2-azaniumylpropanoyl] phosphate
SMILES	C(=O)(C(C)[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	C[C@H](C(=O)OP(=O)(O)O)[NH3+]
InChI	1/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1
InChI_3D	1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p+1/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:17cCCCN+OOO-O-OPHHHHHHH/rB:;s1s2;s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI29567_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29567_p7.sdf