CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08261 (7838)

Formula C₁₈H₁₈O₆

MW 330.34

InChIKey XILHLKXLRFUQFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.6794

PSA 96.22

MR 87.6721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.24117

PM7_Total_Energy_ev -4224.76835

PM7_Electronic_Energy_ev -31316.19134

PM7_Dipole_Debye 8.04548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 335.05

PM7_COSMO_Volue_cubic_ang 378.38

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.197482121922626

OPENEYE_Name [(2~{S},5~{R})-2,5-dihydroxycyclopent-3-en-1-yl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate

SMILES c1cc(c(c2c1c(cc(c2)OC)C)C(=O)OC3C(C=CC3O)O)O

Canonical_SMILES COc1cc(C)c2c(c1)c(C(=O)O[C@@H]1[C@@H](O)C=C[C@H]1O)c(cc2)O

InChI 1/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3

InChI_3D 1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+

AuxInfo 1/0/N:17,18,1,2,11,12,4,3,8,10,5,6,9,14,15,7,16,13,20,21,22,19,23,24/E:(5,6)(14,15)(20,21)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s5;s6;s4d5;s2d7;s3d4;;d11;s7;s11;s12;s14s15;s8;;d13;s9;s14;s15;s10s18;s13s16;s1;s2;s3;s4;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:.8679,-.4978,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;-.6614,6.2435,0;-1.4042,5.5718,0;.8679,2.5135,0;.2082,5.7465,0;-.993,4.6602,0;.0019,4.7635,0;2.6037,-1.4989,0;5.2056,1.0084,0;1.7339,3.0135,0;-.8675,1.5032,0;1.8743,5.211,0;-1.9432,4.3485,0;4.3394,1.5081,0;.0019,3.0135,0;.8677,-.9978,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;-.7153,6.7406,0;-1.8936,5.6741,0;.4099,6.2041,0;-.8887,4.1712,0;.4992,4.7119,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2998,1.2519,0;2.2448,5.5468,0;-2.3157,4.6821,0;

Duplicates DB08261

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.sdf

Formula	C₁₈H₁₈O₆
MW	330.34
InChIKey	XILHLKXLRFUQFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.6794
PSA	96.22
MR	87.6721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.24117
PM7_Total_Energy_ev	-4224.76835
PM7_Electronic_Energy_ev	-31316.19134
PM7_Dipole_Debye	8.04548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	335.05
PM7_COSMO_Volue_cubic_ang	378.38
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.197482121922626
OPENEYE_Name	[(2~{S},5~{R})-2,5-dihydroxycyclopent-3-en-1-yl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate
SMILES	c1cc(c(c2c1c(cc(c2)OC)C)C(=O)OC3C(C=CC3O)O)O
Canonical_SMILES	COc1cc(C)c2c(c1)c(C(=O)O[C@@H]1[C@@H](O)C=C[C@H]1O)c(cc2)O
InChI	1/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3
InChI_3D	1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
AuxInfo	1/0/N:17,18,1,2,11,12,4,3,8,10,5,6,9,14,15,7,16,13,20,21,22,19,23,24/E:(5,6)(14,15)(20,21)/rA:42cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s5;s6;s4d5;s2d7;s3d4;;d11;s7;s11;s12;s14s15;s8;;d13;s9;s14;s15;s10s18;s13s16;s1;s2;s3;s4;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;/rC:.8679,-.4978,0;;2.6012,1.5124,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4735,1.0079,0;-.6614,6.2435,0;-1.4042,5.5718,0;.8679,2.5135,0;.2082,5.7465,0;-.993,4.6602,0;.0019,4.7635,0;2.6037,-1.4989,0;5.2056,1.0084,0;1.7339,3.0135,0;-.8675,1.5032,0;1.8743,5.211,0;-1.9432,4.3485,0;4.3394,1.5081,0;.0019,3.0135,0;.8677,-.9978,0;-.4327,-.2506,0;2.5999,2.0124,0;3.9078,-.2479,0;-.7153,6.7406,0;-1.8936,5.6741,0;.4099,6.2041,0;-.8887,4.1712,0;.4992,4.7119,0;3.1037,-1.499,0;2.1037,-1.4988,0;2.6036,-1.9989,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2998,1.2519,0;2.2448,5.5468,0;-2.3157,4.6821,0;
Duplicates	DB08261
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08261.sdf