CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3122_t0 (1030)

Formula C₁₂H₉N₂O₈P

MW 340.19

InChIKey MHSVUSZEHNVFKW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 3.8904

PSA 164.89

MR 78.4483

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.03466

PM7_Total_Energy_ev -4502.00215

PM7_Electronic_Energy_ev -27335.02949

PM7_Dipole_Debye 6.33683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.134

PM7_LUMO_Energy_ev -2.298

PM7_COSMO_Area_square_ang 317.55

PM7_COSMO_Volue_cubic_ang 339.53

PM7_Electron_Affinity_ev 2.298

PM7_Ionization_Energy_ev 10.134

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -6.216

PM7_Electronigativity_ev 6.216

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 4.930915773353752

OPENEYE_Name bis(4-nitrophenyl) hydrogen phosphate

SMILES c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)[N](=O)O)O

InChI 1/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/f/h19H

InChI_3D 1S/C12H11N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,19,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,20,19,21,22,23/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(21,22)/CRV:13.5,14.5/rA:32nCCCCCCCCCCCCN+N+O-O-OOOOOOPHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14;d13;d14;;;s11;s12;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.8969,4.2589,0;2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;1.8917,4.2589,0;1.8917,5.9939,0;;3.3944,5.1264,0;0,2.0104,0;1.384,5.1264,0;0,-1,0;4.3944,5.1264,0;.866,-1.5,0;4.8944,5.9925,0;-.866,-1.5,0;4.8944,4.2604,0;-1.366,3.3944,0;-1.7321,4.7604,0;0,3.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;3.1475,3.8263,0;3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.643,3.8252,0;1.643,6.4277,0;-2.1651,4.5104,0;

Duplicates ChEBI3122_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.sdf

Formula	C₁₂H₉N₂O₈P
MW	340.19
InChIKey	MHSVUSZEHNVFKW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	3.8904
PSA	164.89
MR	78.4483
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.03466
PM7_Total_Energy_ev	-4502.00215
PM7_Electronic_Energy_ev	-27335.02949
PM7_Dipole_Debye	6.33683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.134
PM7_LUMO_Energy_ev	-2.298
PM7_COSMO_Area_square_ang	317.55
PM7_COSMO_Volue_cubic_ang	339.53
PM7_Electron_Affinity_ev	2.298
PM7_Ionization_Energy_ev	10.134
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-6.216
PM7_Electronigativity_ev	6.216
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	4.930915773353752
OPENEYE_Name	bis(4-nitrophenyl) hydrogen phosphate
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)[N](=O)O)O
InChI	1/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/f/h19H
InChI_3D	1S/C12H11N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,19,20,21,22,23/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18,20,19,21,22,23/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(21,22)/CRV:13.5,14.5/rA:32nCCCCCCCCCCCCN+N+O-O-OOOOOOPHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;s14;d13;d14;;;s11;s12;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;/rC:-.8675,.4975,0;.8675,.4975,0;2.8969,4.2589,0;2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;1.8917,4.2589,0;1.8917,5.9939,0;;3.3944,5.1264,0;0,2.0104,0;1.384,5.1264,0;0,-1,0;4.3944,5.1264,0;.866,-1.5,0;4.8944,5.9925,0;-.866,-1.5,0;4.8944,4.2604,0;-1.366,3.3944,0;-1.7321,4.7604,0;0,3.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;3.1475,3.8263,0;3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.643,3.8252,0;1.643,6.4277,0;-2.1651,4.5104,0;
Duplicates	ChEBI3122_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t0.sdf