CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04214_t1 (4523)

Formula C₆H₄NO₆P

MW 217.07

InChIKey XZKIHKMTEMTJQX-CXFZKFADNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 1.5895

PSA 122.39

MR 47.9361

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.7597

PM7_Total_Energy_ev -2925.11613

PM7_Electronic_Energy_ev -13386.16643

PM7_Dipole_Debye 13.54698

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -0.804

PM7_LUMO_Energy_ev 5.012

PM7_COSMO_Area_square_ang 204.57

PM7_COSMO_Volue_cubic_ang 205.46

PM7_Electron_Affinity_ev -5.012

PM7_Ionization_Energy_ev 0.804

PM7_Energy_Gap_ev 5.816

PM7_Global_Hardness_ev 2.908

PM7_Global_Softness_ev 0.343878954607978

PM7_Chemical_Potential_ev 2.104

PM7_Electronigativity_ev -2.104

PM7_Back_Donation_Energy_ev -0.727

PM7_Electrophilicity_ev 0.7611444291609354

OPENEYE_Name (4-nitrophenyl) phosphate

SMILES c1cc(ccc1N(=O)=O)OP(=O)([O-])[O-]

Canonical_SMILES O=N(=O)c1ccc(cc1)OP(=O)(O)O

InChI 1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2/fC6H4NO6P/q-2

InChI_3D 1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:7.5/rA:18nCCCCCCNOOOO-O-OPHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;d7;;;;s6;d10s11s12s13;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates DB04214_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.sdf

Formula	C₆H₄NO₆P
MW	217.07
InChIKey	XZKIHKMTEMTJQX-CXFZKFADNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	1.5895
PSA	122.39
MR	47.9361
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.7597
PM7_Total_Energy_ev	-2925.11613
PM7_Electronic_Energy_ev	-13386.16643
PM7_Dipole_Debye	13.54698
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-0.804
PM7_LUMO_Energy_ev	5.012
PM7_COSMO_Area_square_ang	204.57
PM7_COSMO_Volue_cubic_ang	205.46
PM7_Electron_Affinity_ev	-5.012
PM7_Ionization_Energy_ev	0.804
PM7_Energy_Gap_ev	5.816
PM7_Global_Hardness_ev	2.908
PM7_Global_Softness_ev	0.343878954607978
PM7_Chemical_Potential_ev	2.104
PM7_Electronigativity_ev	-2.104
PM7_Back_Donation_Energy_ev	-0.727
PM7_Electrophilicity_ev	0.7611444291609354
OPENEYE_Name	(4-nitrophenyl) phosphate
SMILES	c1cc(ccc1N(=O)=O)OP(=O)([O-])[O-]
Canonical_SMILES	O=N(=O)c1ccc(cc1)OP(=O)(O)O
InChI	1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2/fC6H4NO6P/q-2
InChI_3D	1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:7.5/rA:18nCCCCCCNOOOO-O-OPHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;d7;;;;s6;d10s11s12s13;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.7321,4.7604,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	DB04214_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t1.sdf