CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192848 (2535294)

Formula C₂₁H₂₈O₇

MW 392.45

InChIKey VSZQTZRSJAGTKI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.7315

PSA 106.2

MR 100.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.97667

PM7_Total_Energy_ev -5024.44325

PM7_Electronic_Energy_ev -45177.39558

PM7_Dipole_Debye 10.22175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 357.81

PM7_COSMO_Volue_cubic_ang 454.49

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 2.6490680480072464

OPENEYE_Name (1~{R},2~{R},3~{R},8~{S},9~{R},11~{R})-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione

SMILES c1c2c(c(=O)oc1C)CC3C4(C(C(CC3(O2)C)O)C(OC(=O)CC4O)(C)C)C

Canonical_SMILES O=C1C[C@@H](O)[C@]2([C@H](C(O1)(C)C)[C@H](O)C[C@@]1([C@@H]2Cc2c(O1)cc(oc2=O)C)C)C

InChI 1/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3

InChI_3D 1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15-,17+,20-,21+/m1/s1

AuxInfo 1/0/N:17,20,21,19,18,1,7,8,9,4,2,13,3,10,12,6,11,5,16,15,14,28,27,23,22,25,24,26/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s2;s6;;s7;;s8;s9s11;s10s11s12;s9s10;s11;s4;s14;s15;s16;s16;d5;d6;s3s15;s4s5;s6s16;s12;s13;s1;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;-2.5,-5.6547,0;-.5,-2.5981,0;-1.599,-5.2209,0;-3,-1.732,0;-1.5,-2.5981,0;-3,-3.4641,0;-1.3765,-4.2459,0;-3.5,-2.5981,0;-2,-3.4641,0;-2,-1.732,0;-3.6235,-4.2459,0;1.5,.866,0;-2.4339,-4.3651,0;-1,-1.732,0;-5.2002,-5.0052,0;-4.7146,-2.8777,0;1.5,-2.5981,0;-2.5,-6.6547,0;-1.5,-.866,0;1.5,-.866,0;-3.401,-5.2209,0;.2002,-5.0052,0;-4.8406,-1.4732,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.099,-5.2209,0;-1.4878,-5.7083,0;-3.4698,-1.561,0;-2.9132,-1.2396,0;-2,-2.5981,0;-2.75,-3.0311,0;-1.0648,-3.855,0;-3.883,-2.9195,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;-2.8844,-4.1481,0;-1.9834,-4.582,0;-2.6508,-4.8156,0;-1,-1.232,0;-1,-2.232,0;-.5,-1.732,0;-4.9832,-5.4557,0;-5.4171,-4.5547,0;-5.6507,-5.2222,0;-5.1055,-3.1895,0;-4.3237,-2.566,0;-5.0263,-2.4868,0;.6133,-4.7236,0;-5.3104,-1.6442,0;

Duplicates CHEMBL5192848

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.sdf

Formula	C₂₁H₂₈O₇
MW	392.45
InChIKey	VSZQTZRSJAGTKI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.7315
PSA	106.2
MR	100.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.97667
PM7_Total_Energy_ev	-5024.44325
PM7_Electronic_Energy_ev	-45177.39558
PM7_Dipole_Debye	10.22175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	357.81
PM7_COSMO_Volue_cubic_ang	454.49
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	2.6490680480072464
OPENEYE_Name	(1~{R},2~{R},3~{R},8~{S},9~{R},11~{R})-3,9-dihydroxy-2,7,7,11,15-pentamethyl-6,12,16-trioxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-13(18),14-diene-5,17-dione
SMILES	c1c2c(c(=O)oc1C)CC3C4(C(C(CC3(O2)C)O)C(OC(=O)CC4O)(C)C)C
Canonical_SMILES	O=C1C[C@@H](O)[C@]2([C@H](C(O1)(C)C)[C@H](O)C[C@@]1([C@@H]2Cc2c(O1)cc(oc2=O)C)C)C
InChI	1/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3
InChI_3D	1S/C21H28O7/c1-10-6-13-11(18(25)26-10)7-14-20(4,27-13)9-12(22)17-19(2,3)28-16(24)8-15(23)21(14,17)5/h6,12,14-15,17,22-23H,7-9H2,1-5H3/t12-,14+,15-,17+,20-,21+/m1/s1
AuxInfo	1/0/N:17,20,21,19,18,1,7,8,9,4,2,13,3,10,12,6,11,5,16,15,14,28,27,23,22,25,24,26/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s2;s6;;s7;;s8;s9s11;s10s11s12;s9s10;s11;s4;s14;s15;s16;s16;d5;d6;s3s15;s4s5;s6s16;s12;s13;s1;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s28;/rC:;0,-1.7321,0;-.5,-.866,0;1,0,0;1,-1.7321,0;-2.5,-5.6547,0;-.5,-2.5981,0;-1.599,-5.2209,0;-3,-1.732,0;-1.5,-2.5981,0;-3,-3.4641,0;-1.3765,-4.2459,0;-3.5,-2.5981,0;-2,-3.4641,0;-2,-1.732,0;-3.6235,-4.2459,0;1.5,.866,0;-2.4339,-4.3651,0;-1,-1.732,0;-5.2002,-5.0052,0;-4.7146,-2.8777,0;1.5,-2.5981,0;-2.5,-6.6547,0;-1.5,-.866,0;1.5,-.866,0;-3.401,-5.2209,0;.2002,-5.0052,0;-4.8406,-1.4732,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-1.099,-5.2209,0;-1.4878,-5.7083,0;-3.4698,-1.561,0;-2.9132,-1.2396,0;-2,-2.5981,0;-2.75,-3.0311,0;-1.0648,-3.855,0;-3.883,-2.9195,0;1.067,1.116,0;1.933,.616,0;1.75,1.299,0;-2.8844,-4.1481,0;-1.9834,-4.582,0;-2.6508,-4.8156,0;-1,-1.232,0;-1,-2.232,0;-.5,-1.732,0;-4.9832,-5.4557,0;-5.4171,-4.5547,0;-5.6507,-5.2222,0;-5.1055,-3.1895,0;-4.3237,-2.566,0;-5.0263,-2.4868,0;.6133,-4.7236,0;-5.3104,-1.6442,0;
Duplicates	CHEMBL5192848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192848.sdf