CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02802_t0 (3071)

Formula C₁₃H₁₆N₂O₉

MW 344.28

InChIKey BYSXBFJVGIOFBO-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.27

logP -1.0127

PSA 192.13

MR 75.9236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.48919

PM7_Total_Energy_ev -4839.65769

PM7_Electronic_Energy_ev -34780.08728

PM7_Dipole_Debye 9.57004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 317.72

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -5.856

PM7_Electronigativity_ev 5.856

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 4.005224947442186

OPENEYE_Name 3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide

SMILES c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)N)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/f/h14H2

InChI_3D 1S/C13H17N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)(H,21,22)/t8-,9+,10+,11-,13+/m1/s1

AuxInfo 1/1/N:1,2,3,13,4,5,6,11,9,8,10,7,12,14,15,23,21,20,22,17,16,18,24,19/E:(21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCNN+O-OOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;s8;s8;s9;s10;s11;s7;s5;s15;d7;d15;s11s12;s8;s9;s10;s13;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s14;s14;s20;s21;s22;s23;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.463,1.4163,0;3.8894,4.6604,0;3.2508,5.4299,0;4.1334,.3063,0;4.8752,4.8287,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.6352,1.8857,0;5.7835,1.0325,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates DB02802_t0;DB02802_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.sdf

Formula	C₁₃H₁₆N₂O₉
MW	344.28
InChIKey	BYSXBFJVGIOFBO-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.27
logP	-1.0127
PSA	192.13
MR	75.9236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.48919
PM7_Total_Energy_ev	-4839.65769
PM7_Electronic_Energy_ev	-34780.08728
PM7_Dipole_Debye	9.57004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	317.72
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-5.856
PM7_Electronigativity_ev	5.856
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	4.005224947442186
OPENEYE_Name	3-nitro-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzamide
SMILES	c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H](Oc2cc(cc(c2)[N](=O)O)C(=O)N)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/f/h14H2
InChI_3D	1S/C13H17N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)(H,21,22)/t8-,9+,10+,11-,13+/m1/s1
AuxInfo	1/1/N:1,2,3,13,4,5,6,11,9,8,10,7,12,14,15,23,21,20,22,17,16,18,24,19/E:(21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCNN+O-OOOOOOOOHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;s8;s8;s9;s10;s11;s7;s5;s15;d7;d15;s11s12;s8;s9;s10;s13;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s14;s14;s20;s21;s22;s23;/rC:4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.463,1.4163,0;3.8894,4.6604,0;3.2508,5.4299,0;4.1334,.3063,0;4.8752,4.8287,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;5.6352,1.8857,0;5.7835,1.0325,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	DB02802_t0;DB02802_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02802_t0.sdf