CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08245_t0 (7819)

Formula C₁₃H₁₅N₂O₈P

MW 358.24

InChIKey FQCJFJRLZCIFHB-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.7218

PSA 160.62

MR 81.8744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.12706

PM7_Total_Energy_ev -4709.15494

PM7_Electronic_Energy_ev -32406.43039

PM7_Dipole_Debye 9.38423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.056

PM7_COSMO_Area_square_ang 325.81

PM7_COSMO_Volue_cubic_ang 369.47

PM7_Electron_Affinity_ev 1.056

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.218438109643166

OPENEYE_Name [(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-nitroindol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen 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)/f/h19-20H

InChI_3D 1S/C13H16N2O8P/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,(H,17,18)(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:2,1,3,5,4,9,13,6,8,7,10,11,12,14,15,20,16,17,21,22,18,23,19,24/E:(17,18)(19,20)/CRV:15.5/rA:39cCCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;;s9;s10;s9;s11;s5s7s12;s8;s15;d15;;s11s12;s10;;;s13;d18s21s22s23;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s20;s21;s22;/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;4.2159,8.5503,0;2.1051,6.955,0;

Duplicates DB08245_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.sdf

Formula	C₁₃H₁₅N₂O₈P
MW	358.24
InChIKey	FQCJFJRLZCIFHB-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.7218
PSA	160.62
MR	81.8744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.12706
PM7_Total_Energy_ev	-4709.15494
PM7_Electronic_Energy_ev	-32406.43039
PM7_Dipole_Debye	9.38423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.056
PM7_COSMO_Area_square_ang	325.81
PM7_COSMO_Volue_cubic_ang	369.47
PM7_Electron_Affinity_ev	1.056
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.218438109643166
OPENEYE_Name	[(2~{R},3~{S},5~{R})-3-hydroxy-5-(5-nitroindol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen 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)/f/h19-20H
InChI_3D	1S/C13H16N2O8P/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,(H,17,18)(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:2,1,3,5,4,9,13,6,8,7,10,11,12,14,15,20,16,17,21,22,18,23,19,24/E:(17,18)(19,20)/CRV:15.5/rA:39cCCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHH/rB:d1;;;d3;s3s4;s1d6;s2d4;;s9;s10;s9;s11;s5s7s12;s8;s15;d15;;s11s12;s10;;;s13;d18s21s22s23;s1;s2;s3;s4;s5;s9;s9;s10;s11;s12;s13;s13;s20;s21;s22;/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;4.2159,8.5503,0;2.1051,6.955,0;
Duplicates	DB08245_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08245_t0.sdf