CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1449_p7 (345)

Formula C₃H₇NO₅P

MW 168.07

InChIKey HIQNVODXENYOFK-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 6

Unbranched_Chain 2

Chiral_Centers 0

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 -3.55

logP -2.0933

PSA 121.28

MR 32.7722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.3402

PM7_Total_Energy_ev -2303.96583

PM7_Electronic_Energy_ev -10013.21295

PM7_Dipole_Debye 9.61179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.567

PM7_LUMO_Energy_ev 3.693

PM7_COSMO_Area_square_ang 157.12

PM7_COSMO_Volue_cubic_ang 156.83

PM7_Electron_Affinity_ev -3.693

PM7_Ionization_Energy_ev 4.567

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -0.437

PM7_Electronigativity_ev 0.437

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 0.023119733656174334

OPENEYE_Name (3-azaniumyl-2-oxo-propyl) phosphate

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

Canonical_SMILES [NH3+]CC(=O)COP(=O)(O)O

InChI 1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1

InChI_3D 1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p+1

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:17nCCCN+OOO-O-OPHHHHHHH/rB:s1;s1;s2;d1;;;;s3;d6s7s8s9;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI1449_p7;ChEBI57279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.sdf

Formula	C₃H₇NO₅P
MW	168.07
InChIKey	HIQNVODXENYOFK-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	6
Unbranched_Chain	2
Chiral_Centers	0
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	-3.55
logP	-2.0933
PSA	121.28
MR	32.7722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.3402
PM7_Total_Energy_ev	-2303.96583
PM7_Electronic_Energy_ev	-10013.21295
PM7_Dipole_Debye	9.61179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.567
PM7_LUMO_Energy_ev	3.693
PM7_COSMO_Area_square_ang	157.12
PM7_COSMO_Volue_cubic_ang	156.83
PM7_Electron_Affinity_ev	-3.693
PM7_Ionization_Energy_ev	4.567
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-0.437
PM7_Electronigativity_ev	0.437
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	0.023119733656174334
OPENEYE_Name	(3-azaniumyl-2-oxo-propyl) phosphate
SMILES	C(=O)(C[NH3+])COP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CC(=O)COP(=O)(O)O
InChI	1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1
InChI_3D	1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:17nCCCN+OOO-O-OPHHHHHHH/rB:s1;s1;s2;d1;;;;s3;d6s7s8s9;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI1449_p7;ChEBI57279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1449_p7.sdf