CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106942_s0 (7371)

Formula C₂₈H₁₈O₁₀

MW 514.44

InChIKey KKAMFSFWHHEWDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.47

logP 2.6116

PSA 161.34

MR 128.295

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.40833

PM7_Total_Energy_ev -6633.9201

PM7_Electronic_Energy_ev -57964.47649

PM7_Dipole_Debye 5.23744

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -2.304

PM7_COSMO_Area_square_ang 453.87

PM7_COSMO_Volue_cubic_ang 532.24

PM7_Electron_Affinity_ev 2.304

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -6.202

PM7_Electronigativity_ev 6.202

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 4.933915341200616

OPENEYE_Name (3~{S})-6-hydroxy-8-[(3~{S})-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione

SMILES c1c2c(c3c(c1O)C(=O)C(=CC3=O)C4=CC(=O)c5c6c(cc(c5C4=O)O)CC(OC6=O)C)C(=O)OC(C2)C

Canonical_SMILES C[C@@H]1OC(=O)c2c(C1)cc(c1c2C(=O)C=C(C1=O)C1=CC(=O)c2c(C1=O)c(O)cc1c2C(=O)O[C@H](C1)C)O

InChI 1/C28H18O10/c1-9-3-11-5-15(29)23-21(19(11)27(35)37-9)17(31)7-13(25(23)33)14-8-18(32)22-20-12(4-10(2)38-28(20)36)6-16(30)24(22)26(14)34/h5-10,29-30H,3-4H2,1-2H3

InChI_3D 1S/C28H18O10/c1-9-3-11-5-15(29)23-21(19(11)27(35)37-9)17(31)7-13(25(23)33)14-8-18(32)22-20-12(4-10(2)38-28(20)36)6-16(30)24(22)26(14)34/h5-10,29-30H,3-4H2,1-2H3/t9-,10-/m0/s1

AuxInfo 1/0/N:27,28,23,24,1,2,13,14,25,26,9,10,21,22,11,12,15,16,5,6,3,4,7,8,17,18,19,20,37,38,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;d1s5;d2s6;s1d7;s2d8;;;s3s13;s4s14;s7;s8;s5;s6;d13s17;d14s18s21;s9;s10;s23;s24;s25;s26;d15;d16;d17;d18;d19;d20;s19s25;s20s26;s11;s12;s1;s2;s13;s14;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s37;s38;/rC:3.0288,1.7326,0;-4.0288,-1.7256,0;2.0078,-.0133,0;-3.0078,.0203,0;3.0202,-.024,0;-4.0202,.031,0;1.5098,.8605,0;-2.5098,-.8535,0;3.5288,.8513,0;-4.5288,-.8443,0;2.0203,1.7335,0;-3.0203,-1.7265,0;.4981,-.8737,0;-1.4981,.8807,0;1.5058,-.8814,0;-2.5058,.8884,0;.5098,.866,0;-1.5098,-.859,0;3.5212,-.8973,0;-4.5212,.9043,0;;-1,.007,0;4.5383,.8534,0;-5.5383,-.8464,0;5.0414,-.0275,0;-6.0414,.0345,0;6.3782,-1.1569,0;-7.3781,1.1639,0;2.0022,-1.7495,0;-3.0022,1.7565,0;.0159,1.7355,0;-1.0158,-1.7285,0;3.0176,-1.7612,0;-4.0176,1.7682,0;4.5328,-.9029,0;-5.5328,.9099,0;1.5231,2.6011,0;-2.5231,-2.5942,0;3.2806,2.1646,0;-4.2806,-2.1576,0;.2453,-1.3051,0;-1.2452,1.312,0;4.4516,1.3458,0;5.0086,1.0233,0;-5.4515,-1.3389,0;-6.0085,-1.0163,0;5.4257,.2923,0;-6.4257,-.2854,0;6.0555,-1.5388,0;6.7601,-1.4796,0;6.7009,-.775,0;-7.7008,.7819,0;-7.0555,1.5458,0;-7.7601,1.4865,0;1.0231,2.6027,0;-2.0231,-2.5958,0;

Duplicates CHEMBL106942_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.sdf

Formula	C₂₈H₁₈O₁₀
MW	514.44
InChIKey	KKAMFSFWHHEWDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.47
logP	2.6116
PSA	161.34
MR	128.295
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.40833
PM7_Total_Energy_ev	-6633.9201
PM7_Electronic_Energy_ev	-57964.47649
PM7_Dipole_Debye	5.23744
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-2.304
PM7_COSMO_Area_square_ang	453.87
PM7_COSMO_Volue_cubic_ang	532.24
PM7_Electron_Affinity_ev	2.304
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-6.202
PM7_Electronigativity_ev	6.202
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	4.933915341200616
OPENEYE_Name	(3~{S})-6-hydroxy-8-[(3~{S})-6-hydroxy-3-methyl-1,7,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl]-3-methyl-3,4-dihydrobenzo[h]isochromene-1,7,10-trione
SMILES	c1c2c(c3c(c1O)C(=O)C(=CC3=O)C4=CC(=O)c5c6c(cc(c5C4=O)O)CC(OC6=O)C)C(=O)OC(C2)C
Canonical_SMILES	C[C@@H]1OC(=O)c2c(C1)cc(c1c2C(=O)C=C(C1=O)C1=CC(=O)c2c(C1=O)c(O)cc1c2C(=O)O[C@H](C1)C)O
InChI	1/C28H18O10/c1-9-3-11-5-15(29)23-21(19(11)27(35)37-9)17(31)7-13(25(23)33)14-8-18(32)22-20-12(4-10(2)38-28(20)36)6-16(30)24(22)26(14)34/h5-10,29-30H,3-4H2,1-2H3
InChI_3D	1S/C28H18O10/c1-9-3-11-5-15(29)23-21(19(11)27(35)37-9)17(31)7-13(25(23)33)14-8-18(32)22-20-12(4-10(2)38-28(20)36)6-16(30)24(22)26(14)34/h5-10,29-30H,3-4H2,1-2H3/t9-,10-/m0/s1
AuxInfo	1/0/N:27,28,23,24,1,2,13,14,25,26,9,10,21,22,11,12,15,16,5,6,3,4,7,8,17,18,19,20,37,38,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;d1s5;d2s6;s1d7;s2d8;;;s3s13;s4s14;s7;s8;s5;s6;d13s17;d14s18s21;s9;s10;s23;s24;s25;s26;d15;d16;d17;d18;d19;d20;s19s25;s20s26;s11;s12;s1;s2;s13;s14;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s37;s38;/rC:3.0288,1.7326,0;-4.0288,-1.7256,0;2.0078,-.0133,0;-3.0078,.0203,0;3.0202,-.024,0;-4.0202,.031,0;1.5098,.8605,0;-2.5098,-.8535,0;3.5288,.8513,0;-4.5288,-.8443,0;2.0203,1.7335,0;-3.0203,-1.7265,0;.4981,-.8737,0;-1.4981,.8807,0;1.5058,-.8814,0;-2.5058,.8884,0;.5098,.866,0;-1.5098,-.859,0;3.5212,-.8973,0;-4.5212,.9043,0;;-1,.007,0;4.5383,.8534,0;-5.5383,-.8464,0;5.0414,-.0275,0;-6.0414,.0345,0;6.3782,-1.1569,0;-7.3781,1.1639,0;2.0022,-1.7495,0;-3.0022,1.7565,0;.0159,1.7355,0;-1.0158,-1.7285,0;3.0176,-1.7612,0;-4.0176,1.7682,0;4.5328,-.9029,0;-5.5328,.9099,0;1.5231,2.6011,0;-2.5231,-2.5942,0;3.2806,2.1646,0;-4.2806,-2.1576,0;.2453,-1.3051,0;-1.2452,1.312,0;4.4516,1.3458,0;5.0086,1.0233,0;-5.4515,-1.3389,0;-6.0085,-1.0163,0;5.4257,.2923,0;-6.4257,-.2854,0;6.0555,-1.5388,0;6.7601,-1.4796,0;6.7009,-.775,0;-7.7008,.7819,0;-7.0555,1.5458,0;-7.7601,1.4865,0;1.0231,2.6027,0;-2.0231,-2.5958,0;
Duplicates	CHEMBL106942_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106942_s0.sdf