CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08413_t1 (8015)

Formula C₇H₇NO₅P

MW 216.11

InChIKey VJPXTXIEAOSJBR-GAHWJDKJNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 2.312

PSA 102.16

MR 51.5813

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.73624

PM7_Total_Energy_ev -2794.15472

PM7_Electronic_Energy_ev -13459.37845

PM7_Dipole_Debye 4.83279

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.354

PM7_LUMO_Energy_ev 2.115

PM7_COSMO_Area_square_ang 217.19

PM7_COSMO_Volue_cubic_ang 220.01

PM7_Electron_Affinity_ev -2.115

PM7_Ionization_Energy_ev 5.354

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -1.6195

PM7_Electronigativity_ev 1.6195

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 0.35115547596733165

OPENEYE_Name methyl-(4-nitrophenoxy)phosphinate

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

Canonical_SMILES O=N(=O)c1ccc(cc1)O[P@](=O)(O)C

InChI 1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1/fC7H7NO5P/q-1

InChI_3D 1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:21cCCCCCCCNOOOO-OPHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d8;d8;;;s6;s7d11s12s13;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-.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;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;

Duplicates DB08413_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.sdf

Formula	C₇H₇NO₅P
MW	216.11
InChIKey	VJPXTXIEAOSJBR-GAHWJDKJNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	2.312
PSA	102.16
MR	51.5813
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.73624
PM7_Total_Energy_ev	-2794.15472
PM7_Electronic_Energy_ev	-13459.37845
PM7_Dipole_Debye	4.83279
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.354
PM7_LUMO_Energy_ev	2.115
PM7_COSMO_Area_square_ang	217.19
PM7_COSMO_Volue_cubic_ang	220.01
PM7_Electron_Affinity_ev	-2.115
PM7_Ionization_Energy_ev	5.354
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-1.6195
PM7_Electronigativity_ev	1.6195
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	0.35115547596733165
OPENEYE_Name	methyl-(4-nitrophenoxy)phosphinate
SMILES	c1cc(ccc1N(=O)=O)OP(=O)(C)[O-]
Canonical_SMILES	O=N(=O)c1ccc(cc1)O[P@](=O)(O)C
InChI	1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/p-1/fC7H7NO5P/q-1
InChI_3D	1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:21cCCCCCCCNOOOO-OPHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;d8;d8;;;s6;s7d11s12s13;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-.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;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;
Duplicates	DB08413_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t1.sdf