CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04340_s0 (4657)

Formula C₇H₅O₅P

MW 200.09

InChIKey BTPFLIXGJHTRNG-DHYWRHBSNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.1456

PSA 107.3

MR 45.2496

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.24066

PM7_Total_Energy_ev -2582.37667

PM7_Electronic_Energy_ev -11863.78492

PM7_Dipole_Debye 8.828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.841

PM7_LUMO_Energy_ev 6.525

PM7_COSMO_Area_square_ang 197.13

PM7_COSMO_Volue_cubic_ang 202.05

PM7_Electron_Affinity_ev -6.525

PM7_Ionization_Energy_ev 1.841

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev 2.342

PM7_Electronigativity_ev -2.342

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 0.655625627540043

OPENEYE_Name 2-oxidophosphonoyloxybenzoate

SMILES c1ccc(c(c1)C(=O)[O-])OP(=O)[O-]

Canonical_SMILES O[P@H](=O)Oc1ccccc1C(=O)O

InChI 1/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2/fC7H5O5P/q-2

InChI_3D 1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11)/F:m/E:m/CRV:13.5/rA:18cCCCCCCCO-O-OOOPHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d7;;s6;s9d11s12;s1;s2;s3;s4;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;-.366,4.3764,0;2.5995,1.4976,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;

Duplicates DB04340_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.sdf

Formula	C₇H₅O₅P
MW	200.09
InChIKey	BTPFLIXGJHTRNG-DHYWRHBSNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.1456
PSA	107.3
MR	45.2496
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.24066
PM7_Total_Energy_ev	-2582.37667
PM7_Electronic_Energy_ev	-11863.78492
PM7_Dipole_Debye	8.828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.841
PM7_LUMO_Energy_ev	6.525
PM7_COSMO_Area_square_ang	197.13
PM7_COSMO_Volue_cubic_ang	202.05
PM7_Electron_Affinity_ev	-6.525
PM7_Ionization_Energy_ev	1.841
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	2.342
PM7_Electronigativity_ev	-2.342
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	0.655625627540043
OPENEYE_Name	2-oxidophosphonoyloxybenzoate
SMILES	c1ccc(c(c1)C(=O)[O-])OP(=O)[O-]
Canonical_SMILES	O[P@H](=O)Oc1ccccc1C(=O)O
InChI	1/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2/fC7H5O5P/q-2
InChI_3D	1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11)/F:m/E:m/CRV:13.5/rA:18cCCCCCCCO-O-OOOPHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d7;;s6;s9d11s12;s1;s2;s3;s4;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;-.366,4.3764,0;2.5995,1.4976,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.116,3.0774,0;
Duplicates	DB04340_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04340_s0.sdf