CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109169_p7 (9830)

Formula C₈H₈NO₅P

MW 229.13

InChIKey JRQRKFDFHAPMGQ-MEKOILQMNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP -1.1428

PSA 132.28

MR 53.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.43243

PM7_Total_Energy_ev -2929.6495

PM7_Electronic_Energy_ev -14823.86828

PM7_Dipole_Debye 21.49508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.188

PM7_LUMO_Energy_ev 5.337

PM7_COSMO_Area_square_ang 227.47

PM7_COSMO_Volue_cubic_ang 239.43

PM7_Electron_Affinity_ev -5.337

PM7_Ionization_Energy_ev 0.188

PM7_Energy_Gap_ev 5.525

PM7_Global_Hardness_ev 2.7625

PM7_Global_Softness_ev 0.36199095022624433

PM7_Chemical_Potential_ev 2.5745

PM7_Electronigativity_ev -2.5745

PM7_Back_Donation_Energy_ev -0.690625

PM7_Electrophilicity_ev 1.1996471040723982

OPENEYE_Name (2~{S})-2-azaniumyl-2-(4-phosphonatophenyl)acetate

SMILES c1cc(ccc1C(C(=O)[O-])[NH3+])P(=O)([O-])[O-]

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)P(=O)(O)O)[NH3+]

InChI 1/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/p-2/fC8H8NO5P/h9H/q-2

InChI_3D 1S/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/p+1/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,13,14,15/E:(1,2)(3,4)(10,11)(12,13,14)/F:m/E:m/rA:23cCCCCCCCCN+OOO-O-O-PHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;;s7;;;s6d11s13s14;s1;s2;s3;s4;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;-1,3.0104,0;.866,-3.25,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;

Duplicates CHEMBL109169_p7;CHEMBL277475_s0_p7;CHEMBL1512683_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.sdf

Formula	C₈H₈NO₅P
MW	229.13
InChIKey	JRQRKFDFHAPMGQ-MEKOILQMNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	-1.1428
PSA	132.28
MR	53.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.43243
PM7_Total_Energy_ev	-2929.6495
PM7_Electronic_Energy_ev	-14823.86828
PM7_Dipole_Debye	21.49508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.188
PM7_LUMO_Energy_ev	5.337
PM7_COSMO_Area_square_ang	227.47
PM7_COSMO_Volue_cubic_ang	239.43
PM7_Electron_Affinity_ev	-5.337
PM7_Ionization_Energy_ev	0.188
PM7_Energy_Gap_ev	5.525
PM7_Global_Hardness_ev	2.7625
PM7_Global_Softness_ev	0.36199095022624433
PM7_Chemical_Potential_ev	2.5745
PM7_Electronigativity_ev	-2.5745
PM7_Back_Donation_Energy_ev	-0.690625
PM7_Electrophilicity_ev	1.1996471040723982
OPENEYE_Name	(2~{S})-2-azaniumyl-2-(4-phosphonatophenyl)acetate
SMILES	c1cc(ccc1C(C(=O)[O-])[NH3+])P(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)P(=O)(O)O)[NH3+]
InChI	1/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/p-2/fC8H8NO5P/h9H/q-2
InChI_3D	1S/C8H10NO5P/c9-7(8(10)11)5-1-3-6(4-2-5)15(12,13)14/h1-4,7H,9H2,(H,10,11)(H2,12,13,14)/p+1/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,13,14,15/E:(1,2)(3,4)(10,11)(12,13,14)/F:m/E:m/rA:23cCCCCCCCCN+OOO-O-O-PHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;s8;d7;;s7;;;s6d11s13s14;s1;s2;s3;s4;s8;s9;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-3.25,0;-1,3.0104,0;.866,-3.25,0;1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1.75,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;
Duplicates	CHEMBL109169_p7;CHEMBL277475_s0_p7;CHEMBL1512683_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109169_p7.sdf