CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI631_s0_p7 (153)

Formula C₂H₇NO₄P

MW 140.06

InChIKey RTTXIBKRJFIBBG-QBLDNVINNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP -2.2756

PSA 115.21

MR 27.842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.21098

PM7_Total_Energy_ev -1884.95759

PM7_Electronic_Energy_ev -7321.84931

PM7_Dipole_Debye 11.66387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.6

PM7_LUMO_Energy_ev 4.957

PM7_COSMO_Area_square_ang 140.25

PM7_COSMO_Volue_cubic_ang 135.1

PM7_Electron_Affinity_ev -4.957

PM7_Ionization_Energy_ev 3.6

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev 0.6785

PM7_Electronigativity_ev -0.6785

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 0.05379949164426785

OPENEYE_Name [(2~{S})-2-hydroxy-2-phosphonato-ethyl]ammonium

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

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

InChI 1/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/p-1/fC2H7NO4P/h3H/q-1

InChI_3D 1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/p+1/t2-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,8/E:(5,6,7)/F:m/E:m/rA:15cCCN+OOO-O-PHHHHHHH/rB:s1;s1;;s2;;;s2d4s6s7;s1;s1;s2;s3;s3;s5;s3;/rC:;-1,0,0;1,0,0;-2,-1,0;-1,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,.5,0;1,.5,0;1.5,0,0;-.567,-1.25,0;1,-.5,0;

Duplicates ChEBI631_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.sdf

Formula	C₂H₇NO₄P
MW	140.06
InChIKey	RTTXIBKRJFIBBG-QBLDNVINNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	-2.2756
PSA	115.21
MR	27.842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.21098
PM7_Total_Energy_ev	-1884.95759
PM7_Electronic_Energy_ev	-7321.84931
PM7_Dipole_Debye	11.66387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.6
PM7_LUMO_Energy_ev	4.957
PM7_COSMO_Area_square_ang	140.25
PM7_COSMO_Volue_cubic_ang	135.1
PM7_Electron_Affinity_ev	-4.957
PM7_Ionization_Energy_ev	3.6
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	0.6785
PM7_Electronigativity_ev	-0.6785
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	0.05379949164426785
OPENEYE_Name	[(2~{S})-2-hydroxy-2-phosphonato-ethyl]ammonium
SMILES	C(C(O)P(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+]C[C@H](P(=O)(O)O)O
InChI	1/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/p-1/fC2H7NO4P/h3H/q-1
InChI_3D	1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/p+1/t2-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,8/E:(5,6,7)/F:m/E:m/rA:15cCCN+OOO-O-PHHHHHHH/rB:s1;s1;;s2;;;s2d4s6s7;s1;s1;s2;s3;s3;s5;s3;/rC:;-1,0,0;1,0,0;-2,-1,0;-1,-1,0;-2,1,0;-3,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,.5,0;1,.5,0;1.5,0,0;-.567,-1.25,0;1,-.5,0;
Duplicates	ChEBI631_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI631_s0_p7.sdf