CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3122_t1 (1031)

Formula C₁₂H₈N₂O₈P

MW 339.18

InChIKey MHSVUSZEHNVFKW-ICZBZVJSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.1076

PSA 157.21

MR 81.6093

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.09397

PM7_Total_Energy_ev -4491.97328

PM7_Electronic_Energy_ev -27117.99975

PM7_Dipole_Debye 2.51765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.476

PM7_LUMO_Energy_ev 1.472

PM7_COSMO_Area_square_ang 312.57

PM7_COSMO_Volue_cubic_ang 335.39

PM7_Electron_Affinity_ev -1.472

PM7_Ionization_Energy_ev 6.476

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -2.502

PM7_Electronigativity_ev 2.502

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 0.7876200301962758

OPENEYE_Name bis(4-nitrophenyl) phosphate

SMILES c1cc(ccc1N(=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)/p-1/fC12H8N2O8P/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:13.5,14.5/rA:31nCCCCCCCCCCCCNNOOOOOO-OOPHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;d13;d14;;;s11;s12;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,8.0233,0;-2.5996,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,7.0181,0;-2.5996,7.0181,0;;-1.7321,8.5208,0;0,2.0104,0;-1.7321,6.5104,0;0,-1,0;-1.7321,9.5208,0;.866,-1.5,0;-2.5981,10.0208,0;-.866,-1.5,0;-.866,10.0208,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,8.2739,0;-3.0322,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.7694,0;-3.0333,6.7694,0;

Duplicates ChEBI3122_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.sdf

Formula	C₁₂H₈N₂O₈P
MW	339.18
InChIKey	MHSVUSZEHNVFKW-ICZBZVJSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.1076
PSA	157.21
MR	81.6093
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.09397
PM7_Total_Energy_ev	-4491.97328
PM7_Electronic_Energy_ev	-27117.99975
PM7_Dipole_Debye	2.51765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.476
PM7_LUMO_Energy_ev	1.472
PM7_COSMO_Area_square_ang	312.57
PM7_COSMO_Volue_cubic_ang	335.39
PM7_Electron_Affinity_ev	-1.472
PM7_Ionization_Energy_ev	6.476
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-2.502
PM7_Electronigativity_ev	2.502
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	0.7876200301962758
OPENEYE_Name	bis(4-nitrophenyl) phosphate
SMILES	c1cc(ccc1N(=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)/p-1/fC12H8N2O8P/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:13.5,14.5/rA:31nCCCCCCCCCCCCNNOOOOOO-OOPHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;d13;d14;d13;d14;;;s11;s12;d19s20s21s22;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8646,8.0233,0;-2.5996,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,7.0181,0;-2.5996,7.0181,0;;-1.7321,8.5208,0;0,2.0104,0;-1.7321,6.5104,0;0,-1,0;-1.7321,9.5208,0;.866,-1.5,0;-2.5981,10.0208,0;-.866,-1.5,0;-.866,10.0208,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,8.2739,0;-3.0322,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,6.7694,0;-3.0333,6.7694,0;
Duplicates	ChEBI3122_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3122_t1.sdf