CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185279_t1 (2527047)

Formula C₁₄H₁₆NO₉

MW 342.28

InChIKey BIZMDYZZMPZLIW-GZZUWNTANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 0.0267

PSA 162.27

MR 79.6332

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.99954

PM7_Total_Energy_ev -4778.40175

PM7_Electronic_Energy_ev -35380.59127

PM7_Dipole_Debye 17.0645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.915

PM7_LUMO_Energy_ev 1.359

PM7_COSMO_Area_square_ang 311.51

PM7_COSMO_Volue_cubic_ang 370.79

PM7_Electron_Affinity_ev -1.359

PM7_Ionization_Energy_ev 4.915

PM7_Energy_Gap_ev 6.274

PM7_Global_Hardness_ev 3.137

PM7_Global_Softness_ev 0.318775900541919

PM7_Chemical_Potential_ev -1.778

PM7_Electronigativity_ev 1.778

PM7_Back_Donation_Energy_ev -0.78425

PM7_Electrophilicity_ev 0.50387057698438

OPENEYE_Name 2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)tetrahydropyran-3-yl]acetate

SMILES c1ccc(c(c1)N(=O)=O)OC2C(C(C(C(O2)CO)O)O)CC(=O)[O-]

Canonical_SMILES OC[C@H]1O[C@H](Oc2ccccc2N(=O)=O)[C@@H]([C@H]([C@H]1O)O)CC(=O)O

InChI 1/C14H17NO9/c16-6-10-13(20)12(19)7(5-11(17)18)14(24-10)23-9-4-2-1-3-8(9)15(21)22/h1-4,7,10,12-14,16,19-20H,5-6H2,(H,17,18)/p-1/fC14H16NO9/q-1

InChI_3D 1S/C14H17NO9/c16-6-10-13(20)12(19)7(5-11(17)18)14(24-10)23-9-4-2-1-3-8(9)15(21)22/h1-4,7,10,12-14,16,19-20H,5-6H2,(H,17,18)/t7-,10-,12-,13+,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,14,8,5,6,11,7,9,10,12,15,23,17,20,21,22,16,18,24,19/E:(17,18)(21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCCNOOOOO-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s8;s7s8;s11;s5;d15;d7;d15;s11s12;s7;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s21;s22;s23;/rC:-4.5299,3.4977,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-3.2346,1.9602,0;-1.8031,-2.0885,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-4.5681,.8502,0;-3.9261,.0835,0;-2.7875,-2.264,0;-5.5531,.6775,0;0,2.0104,0;-1.1588,-2.8533,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-4.852,3.8801,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.933,-.978,0;-.9927,-1.3182,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates CHEMBL5185279_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.sdf

Formula	C₁₄H₁₆NO₉
MW	342.28
InChIKey	BIZMDYZZMPZLIW-GZZUWNTANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	0.0267
PSA	162.27
MR	79.6332
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.99954
PM7_Total_Energy_ev	-4778.40175
PM7_Electronic_Energy_ev	-35380.59127
PM7_Dipole_Debye	17.0645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.915
PM7_LUMO_Energy_ev	1.359
PM7_COSMO_Area_square_ang	311.51
PM7_COSMO_Volue_cubic_ang	370.79
PM7_Electron_Affinity_ev	-1.359
PM7_Ionization_Energy_ev	4.915
PM7_Energy_Gap_ev	6.274
PM7_Global_Hardness_ev	3.137
PM7_Global_Softness_ev	0.318775900541919
PM7_Chemical_Potential_ev	-1.778
PM7_Electronigativity_ev	1.778
PM7_Back_Donation_Energy_ev	-0.78425
PM7_Electrophilicity_ev	0.50387057698438
OPENEYE_Name	2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)tetrahydropyran-3-yl]acetate
SMILES	c1ccc(c(c1)N(=O)=O)OC2C(C(C(C(O2)CO)O)O)CC(=O)[O-]
Canonical_SMILES	OC[C@H]1O[C@H](Oc2ccccc2N(=O)=O)[C@@H]([C@H]([C@H]1O)O)CC(=O)O
InChI	1/C14H17NO9/c16-6-10-13(20)12(19)7(5-11(17)18)14(24-10)23-9-4-2-1-3-8(9)15(21)22/h1-4,7,10,12-14,16,19-20H,5-6H2,(H,17,18)/p-1/fC14H16NO9/q-1
InChI_3D	1S/C14H17NO9/c16-6-10-13(20)12(19)7(5-11(17)18)14(24-10)23-9-4-2-1-3-8(9)15(21)22/h1-4,7,10,12-14,16,19-20H,5-6H2,(H,17,18)/t7-,10-,12-,13+,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,14,8,5,6,11,7,9,10,12,15,23,17,20,21,22,16,18,24,19/E:(17,18)(21,22)/F:m/E:m/CRV:15.5/rA:40cCCCCCCCCCCCCCCNOOOOO-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s9;s10;s8;s7s8;s11;s5;d15;d7;d15;s11s12;s7;s9;s10;s14;s6s12;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s14;s14;s21;s22;s23;/rC:-4.5299,3.4977,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-3.2346,1.9602,0;-1.8031,-2.0885,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-4.5681,.8502,0;-3.9261,.0835,0;-2.7875,-2.264,0;-5.5531,.6775,0;0,2.0104,0;-1.1588,-2.8533,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-4.852,3.8801,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.933,-.978,0;-.9927,-1.3182,0;1.0033,3.3177,0;1.9417,2.9719,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	CHEMBL5185279_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185279_t1.sdf