CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01668 (1906)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey XUWPJKDMEZSVTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 1.1706

PSA 89.9

MR 73.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.4148

PM7_Total_Energy_ev -3897.70816

PM7_Electronic_Energy_ev -27032.90392

PM7_Dipole_Debye 3.27783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -2.287

PM7_COSMO_Area_square_ang 279.37

PM7_COSMO_Volue_cubic_ang 314.87

PM7_Electron_Affinity_ev 2.287

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -6.096

PM7_Electronigativity_ev 6.096

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 4.878080336046207

OPENEYE_Name (11~{R},15~{S},17~{S})-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(CC(=O)O4)OC3C

Canonical_SMILES O=C1C[C@H]2[C@H](O1)C1=C([C@@H](O2)C)C(=O)c2c(C1=O)cccc2O

InChI 1/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3

InChI_3D 1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,12,14,4,6,15,11,10,5,9,7,8,13,22,19,17,18,21,20/rA:34cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s11;s9;s10;s12s13;s14;d7;d8;d11;s11s13;s14s15;s6;s1;s2;s3;s12;s12;s13;s14;s15;s16;s16;s16;s22;/rC:.0009,1.0112,0;.8753,1.5107,0;;1.7435,1.0042,0;1.7377,-.0031,0;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;4.3461,1.5014,0;4.3494,-.5121,0;5.2177,.9946,0;5.4771,-1.8503,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;5.2178,-.008,0;.8676,-1.502,0;-.4314,1.2624,0;.8776,2.0107,0;-.4332,-.2497,0;6.585,1.5866,0;6.2636,1.03,0;3.9124,1.7501,0;4.0287,-.8957,0;4.7843,.7452,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;1.3003,-1.7526,0;

Duplicates DB01668

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	XUWPJKDMEZSVTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	1.1706
PSA	89.9
MR	73.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.4148
PM7_Total_Energy_ev	-3897.70816
PM7_Electronic_Energy_ev	-27032.90392
PM7_Dipole_Debye	3.27783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-2.287
PM7_COSMO_Area_square_ang	279.37
PM7_COSMO_Volue_cubic_ang	314.87
PM7_Electron_Affinity_ev	2.287
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-6.096
PM7_Electronigativity_ev	6.096
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	4.878080336046207
OPENEYE_Name	(11~{R},15~{S},17~{S})-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2=O)C4C(CC(=O)O4)OC3C
Canonical_SMILES	O=C1C[C@H]2[C@H](O1)C1=C([C@@H](O2)C)C(=O)c2c(C1=O)cccc2O
InChI	1/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3
InChI_3D	1S/C16H12O6/c1-6-11-13(16-9(21-6)5-10(18)22-16)14(19)7-3-2-4-8(17)12(7)15(11)20/h2-4,6,9,16-17H,5H2,1H3/t6-,9-,16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,12,14,4,6,15,11,10,5,9,7,8,13,22,19,17,18,21,20/rA:34cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;s7;s8d9;;s11;s9;s10;s12s13;s14;d7;d8;d11;s11s13;s14s15;s6;s1;s2;s3;s12;s12;s13;s14;s15;s16;s16;s16;s22;/rC:.0009,1.0112,0;.8753,1.5107,0;;1.7435,1.0042,0;1.7377,-.0031,0;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;4.3461,1.5014,0;4.3494,-.5121,0;5.2177,.9946,0;5.4771,-1.8503,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;5.2178,-.008,0;.8676,-1.502,0;-.4314,1.2624,0;.8776,2.0107,0;-.4332,-.2497,0;6.585,1.5866,0;6.2636,1.03,0;3.9124,1.7501,0;4.0287,-.8957,0;4.7843,.7452,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;1.3003,-1.7526,0;
Duplicates	DB01668
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01668.sdf