CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04214_t0 (4522)

Formula C₆H₆NO₆P

MW 219.09

InChIKey XZKIHKMTEMTJQX-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP 1.4809

PSA 126.23

MR 46.3556

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.43452

PM7_Total_Energy_ev -2951.40253

PM7_Electronic_Energy_ev -13901.14722

PM7_Dipole_Debye 6.77989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 211.25

PM7_COSMO_Volue_cubic_ang 212.79

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.694

PM7_Electronigativity_ev 5.694

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.8652403433476397

OPENEYE_Name (4-nitrophenyl) dihydrogen phosphate

SMILES c1cc(ccc1[N+](=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)/f/h10-11H

InChI_3D 1S/C6H7NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(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:1,2,3,4,5,6,7,8,9,11,12,10,13,14/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.5/rA:20nCCCCCCN+O-OOOOOPHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6;d10s11s12s13;s1;s2;s3;s4;s11;s12;/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;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB04214_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.sdf

Formula	C₆H₆NO₆P
MW	219.09
InChIKey	XZKIHKMTEMTJQX-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	1.4809
PSA	126.23
MR	46.3556
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.43452
PM7_Total_Energy_ev	-2951.40253
PM7_Electronic_Energy_ev	-13901.14722
PM7_Dipole_Debye	6.77989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	211.25
PM7_COSMO_Volue_cubic_ang	212.79
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.694
PM7_Electronigativity_ev	5.694
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.8652403433476397
OPENEYE_Name	(4-nitrophenyl) dihydrogen phosphate
SMILES	c1cc(ccc1[N+](=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)/f/h10-11H
InChI_3D	1S/C6H7NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(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:1,2,3,4,5,6,7,8,9,11,12,10,13,14/E:(1,2)(3,4)(8,9)(10,11)/CRV:7.5/rA:20nCCCCCCN+O-OOOOOPHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6;d10s11s12s13;s1;s2;s3;s4;s11;s12;/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;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB04214_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04214_t0.sdf