CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08542 (8154)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey YUHVBHDSVLKFNI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 3.3033

PSA 74.6

MR 89.209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.38646

PM7_Total_Energy_ev -3839.6895

PM7_Electronic_Energy_ev -30189.21244

PM7_Dipole_Debye 4.96609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 328.78

PM7_COSMO_Volue_cubic_ang 390.44

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 8.575

PM7_Global_Hardness_ev 4.2875

PM7_Global_Softness_ev 0.23323615160349853

PM7_Chemical_Potential_ev -4.1065

PM7_Electronigativity_ev 4.1065

PM7_Back_Donation_Energy_ev -1.071875

PM7_Electrophilicity_ev 1.9665705247813412

OPENEYE_Name (3~{a}~{S},4~{S},7~{a}~{S})-4-[2-(2,3-dihydroxy-6-methyl-phenyl)ethyl]-7~{a}-methyl-2,3,3~{a},4,6,7-hexahydroindene-1,5-dione

SMILES c1cc(c(c(c1C)CCC2C(=O)CCC3(C2CCC3=O)C)O)O

Canonical_SMILES O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C

InChI 1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3

InChI_3D 1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

AuxInfo 1/0/N:16,17,1,18,19,12,2,10,9,11,3,4,13,14,7,5,8,6,15,20,22,21,23/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s7;s8;s9;s10;s7;s12s13;s8s11s14;s3;s15;s4;s13s18;d7;d8;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-1.3643,4.5114,0;-2.3498,4.3416,0;-.7201,3.7465,0;-1.0648,2.8023,0;-2.6946,3.3973,0;-2.0538,2.6229,0;;2.6938,-1.3184,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,.311,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;.2647,3.9206,0;1.9154,-2.7479,0;-.4205,2.0375,0;.2237,1.2727,0;-.8675,.4975,0;3.0028,-2.2695,0;-3.6801,3.2276,0;-2.3968,1.6836,0;-1.1928,4.981,0;-2.6703,4.7254,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;1.1901,.8903,0;1.3023,-.2487,0;.3517,3.4282,0;.1776,4.413,0;.757,4.0076,0;2.4128,-2.6966,0;1.9667,-3.2452,0;1.4181,-2.7991,0;-.0381,2.3596,0;-.8029,1.7154,0;-.1587,.9506,0;.6061,1.5948,0;-3.9999,3.6119,0;-2.8893,1.5972,0;

Duplicates DB08542

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	YUHVBHDSVLKFNI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	3.3033
PSA	74.6
MR	89.209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.38646
PM7_Total_Energy_ev	-3839.6895
PM7_Electronic_Energy_ev	-30189.21244
PM7_Dipole_Debye	4.96609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	328.78
PM7_COSMO_Volue_cubic_ang	390.44
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	8.575
PM7_Global_Hardness_ev	4.2875
PM7_Global_Softness_ev	0.23323615160349853
PM7_Chemical_Potential_ev	-4.1065
PM7_Electronigativity_ev	4.1065
PM7_Back_Donation_Energy_ev	-1.071875
PM7_Electrophilicity_ev	1.9665705247813412
OPENEYE_Name	(3~{a}~{S},4~{S},7~{a}~{S})-4-[2-(2,3-dihydroxy-6-methyl-phenyl)ethyl]-7~{a}-methyl-2,3,3~{a},4,6,7-hexahydroindene-1,5-dione
SMILES	c1cc(c(c(c1C)CCC2C(=O)CCC3(C2CCC3=O)C)O)O
Canonical_SMILES	O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C
InChI	1/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3
InChI_3D	1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
AuxInfo	1/0/N:16,17,1,18,19,12,2,10,9,11,3,4,13,14,7,5,8,6,15,20,22,21,23/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;s7;s8;s9;s10;s7;s12s13;s8s11s14;s3;s15;s4;s13s18;d7;d8;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s23;/rC:-1.3643,4.5114,0;-2.3498,4.3416,0;-.7201,3.7465,0;-1.0648,2.8023,0;-2.6946,3.3973,0;-2.0538,2.6229,0;;2.6938,-1.3184,0;0,-1.0058,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,.311,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;.2647,3.9206,0;1.9154,-2.7479,0;-.4205,2.0375,0;.2237,1.2727,0;-.8675,.4975,0;3.0028,-2.2695,0;-3.6801,3.2276,0;-2.3968,1.6836,0;-1.1928,4.981,0;-2.6703,4.7254,0;-.1701,-1.476,0;-.4925,-.9194,0;3.6573,-.169,0;3.6574,-.8382,0;1.1887,-1.8873,0;.5468,-1.8869,0;2.4905,.7678,0;3.1268,.561,0;1.1901,.8903,0;1.3023,-.2487,0;.3517,3.4282,0;.1776,4.413,0;.757,4.0076,0;2.4128,-2.6966,0;1.9667,-3.2452,0;1.4181,-2.7991,0;-.0381,2.3596,0;-.8029,1.7154,0;-.1587,.9506,0;.6061,1.5948,0;-3.9999,3.6119,0;-2.8893,1.5972,0;
Duplicates	DB08542
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08542.sdf