CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02819 (3091)

Formula C₁₃H₁₇N₂O₇P

MW 344.26

InChIKey HGUDFQQPANTQEU-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP 0.0732

PSA 144.08

MR 78.5557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.83209

PM7_Total_Energy_ev -4443.48726

PM7_Electronic_Energy_ev -31302.06313

PM7_Dipole_Debye 5.92669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 320.26

PM7_COSMO_Volue_cubic_ang 364.51

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.708697706740792

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cc2c(cc1C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1ccc(c2)C)COP(=O)(O)O

InChI 1/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1

AuxInfo 1/1/N:12,1,2,3,13,4,5,6,7,10,8,9,11,14,15,18,19,16,20,21,22,17,23/E:(18,19,20)/F:12,1,2,3,13,4,5,6,7,10,8,9,11,14,15,18,19,20,21,16,22,17,23/E:(18,19)/rA:40cCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;;s8;s8;s9;s5;s10;d4s6;s4s7s11;;s10s11;s8;s9;;;s13;d16s20s21s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0029,1.262,0;-.8653,-1.507,0;5.7611,.3028,0;2.6938,-1.3184,0;2.6938,.311,0;7.7739,-1.9217,0;3.9208,.854,0;3.5473,4.1315,0;1.3589,2.259,0;6.3615,-1.8511,0;7.8445,-.5092,0;6.432,-.4387,0;7.103,-1.1802,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.5452,2.6703,0;3.0565,2.7552,0;4.9913,1.8945,0;2.5139,1.3663,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;6.1318,.6383,0;5.3903,-.0327,0;3.8818,4.5031,0;1.1092,2.6922,0;6.4666,-2.3399,0;7.7393,-.0204,0;

Duplicates DB02819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.sdf

Formula	C₁₃H₁₇N₂O₇P
MW	344.26
InChIKey	HGUDFQQPANTQEU-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	0.0732
PSA	144.08
MR	78.5557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.83209
PM7_Total_Energy_ev	-4443.48726
PM7_Electronic_Energy_ev	-31302.06313
PM7_Dipole_Debye	5.92669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	320.26
PM7_COSMO_Volue_cubic_ang	364.51
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.708697706740792
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(5-methylbenzimidazol-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cc2c(cc1C)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1ccc(c2)C)COP(=O)(O)O
InChI	1/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11-,12-,13+/m1/s1
AuxInfo	1/1/N:12,1,2,3,13,4,5,6,7,10,8,9,11,14,15,18,19,16,20,21,22,17,23/E:(18,19,20)/F:12,1,2,3,13,4,5,6,7,10,8,9,11,14,15,18,19,20,21,16,22,17,23/E:(18,19)/rA:40cCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;;s8;s8;s9;s5;s10;d4s6;s4s7s11;;s10s11;s8;s9;;;s13;d16s20s21s22;s1;s2;s3;s4;s8;s9;s10;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;4.0883,2.4672,0;3.1089,2.258,0;4.5869,1.6005,0;3.0029,1.262,0;-.8653,-1.507,0;5.7611,.3028,0;2.6938,-1.3184,0;2.6938,.311,0;7.7739,-1.9217,0;3.9208,.854,0;3.5473,4.1315,0;1.3589,2.259,0;6.3615,-1.8511,0;7.8445,-.5092,0;6.432,-.4387,0;7.103,-1.1802,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;4.5452,2.6703,0;3.0565,2.7552,0;4.9913,1.8945,0;2.5139,1.3663,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;6.1318,.6383,0;5.3903,-.0327,0;3.8818,4.5031,0;1.1092,2.6922,0;6.4666,-2.3399,0;7.7393,-.0204,0;
Duplicates	DB02819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02819.sdf