CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199381 (2542340)

Formula C₁₉H₂₀O₆

MW 344.36

InChIKey LIKMCNWSMPUGEG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 1.0294

PSA 115.06

MR 88.3429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.67788

PM7_Total_Energy_ev -4375.82801

PM7_Electronic_Energy_ev -35311.39863

PM7_Dipole_Debye 1.54801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.79

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 320.15

PM7_COSMO_Volue_cubic_ang 387.97

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.79

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 3.470311855670103

OPENEYE_Name (2~{S},3'~{R},4~{a}~{S},8~{R},8~{a}~{S})-3',4~{a},7',8-tetrahydroxy-6-methyl-spiro[4,5,8,8~{a}-tetrahydro-3~{H}-naphthalene-2,2'-indane]-1,1'-dione

SMILES c1cc2c(c(c1)O)C(=O)C3(C2O)C(=O)C4C(C=C(CC4(CC3)O)C)O

Canonical_SMILES CC1=C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@]1(C2=O)C(=O)c2c([C@H]1O)cccc2O

InChI 1/C19H20O6/c1-9-7-12(21)14-17(24)19(6-5-18(14,25)8-9)15(22)10-3-2-4-11(20)13(10)16(19)23/h2-4,7,12,14-15,20-22,25H,5-6,8H2,1H3

InChI_3D 1S/C19H20O6/c1-9-7-12(21)14-17(24)19(6-5-18(14,25)8-9)15(22)10-3-2-4-11(20)13(10)16(19)23/h2-4,7,12,14-15,20-22,25H,5-6,8H2,1H3/t12-,14-,15-,18+,19-/m1/s1

AuxInfo 1/0/N:19,1,2,3,13,12,7,11,9,5,6,15,4,16,14,8,10,18,17,22,24,23,20,21,25/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;d7;;s9;;s12;s5;s7;s10s15;s8s10s12s14;s11s13s16;s9;d8;d10;s6;s14;s15;s18;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s22;s23;s24;s25;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;0,-1.7321,0;1.5,-.866,0;-1.2321,-6.2709,0;1.309,-2.6831,0;-.366,-6.7709,0;-.366,-3.7709,0;.5,-6.2709,0;1.366,-3.7709,0;1.366,-4.7709,0;-.309,-2.6831,0;-1.2321,-5.2709,0;-.366,-4.7709,0;.5,-3.2709,0;.5,-5.2709,0;-.366,-7.7709,0;2.2601,-2.9921,0;-1.2321,-3.2709,0;2.5,-.866,0;-1.9077,-1.9713,0;-2.2169,-5.4445,0;-.366,-5.7709,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.6651,-6.5209,0;.9924,-6.1841,0;.671,-6.7407,0;1.537,-3.301,0;1.8584,-3.8577,0;1.8584,-4.6841,0;1.537,-5.2407,0;-.559,-3.1161,0;-1.4031,-4.801,0;.067,-4.5209,0;.134,-7.7709,0;-.866,-7.7709,0;-.366,-8.2709,0;2.75,-.433,0;-1.96,-1.4741,0;-2.5383,-5.0615,0;-.366,-6.2709,0;

Duplicates CHEMBL5199381

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.sdf

Formula	C₁₉H₂₀O₆
MW	344.36
InChIKey	LIKMCNWSMPUGEG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	1.0294
PSA	115.06
MR	88.3429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.67788
PM7_Total_Energy_ev	-4375.82801
PM7_Electronic_Energy_ev	-35311.39863
PM7_Dipole_Debye	1.54801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.79
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	320.15
PM7_COSMO_Volue_cubic_ang	387.97
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.79
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	3.470311855670103
OPENEYE_Name	(2~{S},3'~{R},4~{a}~{S},8~{R},8~{a}~{S})-3',4~{a},7',8-tetrahydroxy-6-methyl-spiro[4,5,8,8~{a}-tetrahydro-3~{H}-naphthalene-2,2'-indane]-1,1'-dione
SMILES	c1cc2c(c(c1)O)C(=O)C3(C2O)C(=O)C4C(C=C(CC4(CC3)O)C)O
Canonical_SMILES	CC1=C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@]1(C2=O)C(=O)c2c([C@H]1O)cccc2O
InChI	1/C19H20O6/c1-9-7-12(21)14-17(24)19(6-5-18(14,25)8-9)15(22)10-3-2-4-11(20)13(10)16(19)23/h2-4,7,12,14-15,20-22,25H,5-6,8H2,1H3
InChI_3D	1S/C19H20O6/c1-9-7-12(21)14-17(24)19(6-5-18(14,25)8-9)15(22)10-3-2-4-11(20)13(10)16(19)23/h2-4,7,12,14-15,20-22,25H,5-6,8H2,1H3/t12-,14-,15-,18+,19-/m1/s1
AuxInfo	1/0/N:19,1,2,3,13,12,7,11,9,5,6,15,4,16,14,8,10,18,17,22,24,23,20,21,25/rA:45cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;d7;;s9;;s12;s5;s7;s10s15;s8s10s12s14;s11s13s16;s9;d8;d10;s6;s14;s15;s18;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s22;s23;s24;s25;/rC:;-.5,-.866,0;1,0,0;1,-1.7321,0;0,-1.7321,0;1.5,-.866,0;-1.2321,-6.2709,0;1.309,-2.6831,0;-.366,-6.7709,0;-.366,-3.7709,0;.5,-6.2709,0;1.366,-3.7709,0;1.366,-4.7709,0;-.309,-2.6831,0;-1.2321,-5.2709,0;-.366,-4.7709,0;.5,-3.2709,0;.5,-5.2709,0;-.366,-7.7709,0;2.2601,-2.9921,0;-1.2321,-3.2709,0;2.5,-.866,0;-1.9077,-1.9713,0;-2.2169,-5.4445,0;-.366,-5.7709,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.6651,-6.5209,0;.9924,-6.1841,0;.671,-6.7407,0;1.537,-3.301,0;1.8584,-3.8577,0;1.8584,-4.6841,0;1.537,-5.2407,0;-.559,-3.1161,0;-1.4031,-4.801,0;.067,-4.5209,0;.134,-7.7709,0;-.866,-7.7709,0;-.366,-8.2709,0;2.75,-.433,0;-1.96,-1.4741,0;-2.5383,-5.0615,0;-.366,-6.2709,0;
Duplicates	CHEMBL5199381
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199381.sdf