CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4075_p7 (1650)

Formula C₂H₇NO₃P

MW 124.06

InChIKey UIQSKEDQPSEGAU-HOIJFHLQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP -1.248

PSA 94.98

MR 26.6802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.85735

PM7_Total_Energy_ev -1589.77625

PM7_Electronic_Energy_ev -5733.98403

PM7_Dipole_Debye 11.24268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.712

PM7_LUMO_Energy_ev 5.578

PM7_COSMO_Area_square_ang 135.52

PM7_COSMO_Volue_cubic_ang 129.6

PM7_Electron_Affinity_ev -5.578

PM7_Ionization_Energy_ev 3.712

PM7_Energy_Gap_ev 9.29

PM7_Global_Hardness_ev 4.645

PM7_Global_Softness_ev 0.21528525296017223

PM7_Chemical_Potential_ev 0.933

PM7_Electronigativity_ev -0.933

PM7_Back_Donation_Energy_ev -1.16125

PM7_Electrophilicity_ev 0.09370172228202368

OPENEYE_Name [(1~{R})-1-phosphonatoethyl]ammonium

SMILES CC([NH3+])P(=O)([O-])[O-]

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

InChI 1/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/fC2H7NO3P/h3H/q-1

InChI_3D 1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p+1/t2-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/rA:14cCCN+OO-O-PHHHHHHH/rB:s1;s2;;;;s2d4s5s6;s1;s1;s1;s2;s3;s3;s3;/rC:;0,1,0;1,1,0;1,2,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;

Duplicates ChEBI4075_p7;ChEBI134098;ChEBI136675_p7;ChEBI183822_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.sdf

Formula	C₂H₇NO₃P
MW	124.06
InChIKey	UIQSKEDQPSEGAU-HOIJFHLQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	-1.248
PSA	94.98
MR	26.6802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.85735
PM7_Total_Energy_ev	-1589.77625
PM7_Electronic_Energy_ev	-5733.98403
PM7_Dipole_Debye	11.24268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.712
PM7_LUMO_Energy_ev	5.578
PM7_COSMO_Area_square_ang	135.52
PM7_COSMO_Volue_cubic_ang	129.6
PM7_Electron_Affinity_ev	-5.578
PM7_Ionization_Energy_ev	3.712
PM7_Energy_Gap_ev	9.29
PM7_Global_Hardness_ev	4.645
PM7_Global_Softness_ev	0.21528525296017223
PM7_Chemical_Potential_ev	0.933
PM7_Electronigativity_ev	-0.933
PM7_Back_Donation_Energy_ev	-1.16125
PM7_Electrophilicity_ev	0.09370172228202368
OPENEYE_Name	[(1~{R})-1-phosphonatoethyl]ammonium
SMILES	CC([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	C[C@@H](P(=O)(O)O)[NH3+]
InChI	1/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/fC2H7NO3P/h3H/q-1
InChI_3D	1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p+1/t2-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/rA:14cCCN+OO-O-PHHHHHHH/rB:s1;s2;;;;s2d4s5s6;s1;s1;s1;s2;s3;s3;s3;/rC:;0,1,0;1,1,0;1,2,0;-1,2,0;0,3,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;1,1.5,0;1,.5,0;1.5,1,0;
Duplicates	ChEBI4075_p7;ChEBI134098;ChEBI136675_p7;ChEBI183822_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4075_p7.sdf