CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08245_t1 (7820)

Formula C₁₃H₁₃N₂O₈P

MW 356.23

InChIKey FQCJFJRLZCIFHB-WMDMMFTINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.8304

PSA 156.78

MR 83.4549

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.15369

PM7_Total_Energy_ev -4682.1726

PM7_Electronic_Energy_ev -31229.82395

PM7_Dipole_Debye 33.55587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.637

PM7_LUMO_Energy_ev 2.42

PM7_COSMO_Area_square_ang 318.56

PM7_COSMO_Volue_cubic_ang 360.68

PM7_Electron_Affinity_ev -2.42

PM7_Ionization_Energy_ev 0.637

PM7_Energy_Gap_ev 3.057

PM7_Global_Hardness_ev 1.5285

PM7_Global_Softness_ev 0.6542361792607131

PM7_Chemical_Potential_ev 0.8915

PM7_Electronigativity_ev -0.8915

PM7_Back_Donation_Energy_ev -0.382125

PM7_Electrophilicity_ev 0.25998438011122016

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-nitroindol-1-yl)tetrahydrofuran-2-yl]methyl phosphate

SMILES c1cc(cc2c1n(cc2)C3CC(C(O3)COP(=O)([O-])[O-])O)N(=O)=O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1ccc(c2)N(=O)=O

InChI 1/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/p-2/fC13H13N2O8P/q-2

InChI_3D 1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:2,1,3,5,4,9,13,6,8,7,10,11,12,14,15,20,16,17,18,21,22,23,19,24/E:(17,18)(19,20,21)/F:m/E:m/CRV:15.5/rA:37cCCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;;s9;s10;s9;s11;s5s7s12;s8;d15;d15;;s11s12;s10;;;s13;d18s21s22s23;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s20;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;4.1472,2.5727,0;4.8169,3.3174,0;4.3177,4.1857,0;3.2346,2.9813,0;3.7777,5.8503,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.732,-.0025,0;2.8519,8.7038,0;3.3351,3.9766,0;6.2337,4.3446,0;4.1117,8.0612,0;2.2093,7.4441,0;3.4691,6.8015,0;3.1605,7.7526,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.5517,2.2787,0;3.8967,2.14,0;5.1514,2.9457,0;4.7747,4.3885,0;2.7453,3.0842,0;3.3021,5.696,0;4.2533,6.0046,0;6.6903,4.1408,0;

Duplicates DB08245_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.sdf

Formula	C₁₃H₁₃N₂O₈P
MW	356.23
InChIKey	FQCJFJRLZCIFHB-WMDMMFTINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.8304
PSA	156.78
MR	83.4549
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.15369
PM7_Total_Energy_ev	-4682.1726
PM7_Electronic_Energy_ev	-31229.82395
PM7_Dipole_Debye	33.55587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.637
PM7_LUMO_Energy_ev	2.42
PM7_COSMO_Area_square_ang	318.56
PM7_COSMO_Volue_cubic_ang	360.68
PM7_Electron_Affinity_ev	-2.42
PM7_Ionization_Energy_ev	0.637
PM7_Energy_Gap_ev	3.057
PM7_Global_Hardness_ev	1.5285
PM7_Global_Softness_ev	0.6542361792607131
PM7_Chemical_Potential_ev	0.8915
PM7_Electronigativity_ev	-0.8915
PM7_Back_Donation_Energy_ev	-0.382125
PM7_Electrophilicity_ev	0.25998438011122016
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-nitroindol-1-yl)tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1cc(cc2c1n(cc2)C3CC(C(O3)COP(=O)([O-])[O-])O)N(=O)=O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1ccc(c2)N(=O)=O
InChI	1/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/p-2/fC13H13N2O8P/q-2
InChI_3D	1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:2,1,3,5,4,9,13,6,8,7,10,11,12,14,15,20,16,17,18,21,22,23,19,24/E:(17,18)(19,20,21)/F:m/E:m/CRV:15.5/rA:37cCCCCCCCCCCCCCNNOOOOOO-O-OPHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;;s9;s10;s9;s11;s5s7s12;s8;d15;d15;;s11s12;s10;;;s13;d18s21s22s23;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s20;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;4.1472,2.5727,0;4.8169,3.3174,0;4.3177,4.1857,0;3.2346,2.9813,0;3.7777,5.8503,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.732,-.0025,0;2.8519,8.7038,0;3.3351,3.9766,0;6.2337,4.3446,0;4.1117,8.0612,0;2.2093,7.4441,0;3.4691,6.8015,0;3.1605,7.7526,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;4.5517,2.2787,0;3.8967,2.14,0;5.1514,2.9457,0;4.7747,4.3885,0;2.7453,3.0842,0;3.3021,5.696,0;4.2533,6.0046,0;6.6903,4.1408,0;
Duplicates	DB08245_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t1.sdf