CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190896 (2533157)

Formula C₂₁H₂₈O₇

MW 392.45

InChIKey YYGORURRKKPGHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.0523

PSA 91.29

MR 101.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.00399

PM7_Total_Energy_ev -5022.55924

PM7_Electronic_Energy_ev -44300.98322

PM7_Dipole_Debye 3.54449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 384.8

PM7_COSMO_Volue_cubic_ang 472.79

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.665

PM7_Global_Hardness_ev 4.8325

PM7_Global_Softness_ev 0.20693222969477496

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.208125

PM7_Electrophilicity_ev 2.5923466373512674

OPENEYE_Name [(1~{R},2~{S},5~{R},6~{R},7~{S},9~{Z},11~{S})-5-(hydroxymethyl)-11-methoxy-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] (~{E})-2-methylbut-2-enoate

SMILES C1=C(CC(C2C(C(=O)OC2C3C(=CC1(O3)OC)C)CO)OC(=O)C(=CC)C)C

Canonical_SMILES OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](C/C(=C[C@@]1(O[C@@H]2C(=C1)C)OC)/C)OC(=O)/C(=C/C)/C

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

InChI_3D 1S/C21H28O7/c1-6-12(3)19(23)26-15-7-11(2)8-21(25-5)9-13(4)17(28-21)18-16(15)14(10-22)20(24)27-18/h6,8-9,14-18,22H,7,10H2,1-5H3/b11-8-,12-6+/t14-,15-,16+,17+,18-,21-/m0/s1

AuxInfo 1/0/N:18,16,19,17,20,6,9,1,2,21,3,7,4,11,14,12,10,13,8,5,15,26,23,22,28,27,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;;w6;s7;s3;s4;s5;s11;s10s12;s9s12;s1s2;s3;s4;s6;s7;;s11;d5;d8;s5s13;s10s15;s21;s8s14;s15s20;s1;s2;s6;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:;6.809,7.0132,0;1,0,0;5.809,7.0132,0;3.5,4.3301,0;-2.1136,2.1071,0;-1.2476,2.6071,0;-.3816,2.1071,0;1.5,.866,0;5.5,6.0622,0;3,3.4641,0;2.5,2.5981,0;5,5.1962,0;2,1.7321,0;7.118,6.0622,0;1.5,-.866,0;5.2212,7.8222,0;-2.9796,2.6071,0;-1.2476,3.6071,0;8.118,4.3301,0;2.134,3.9641,0;3,5.1962,0;-.3816,1.1071,0;4.5,4.3301,0;6.309,5.4744,0;1.2679,4.4641,0;.4845,2.6071,0;7.618,5.1961,0;-.25,.433,0;7.1029,7.4177,0;-2.1136,1.6071,0;1.067,1.116,0;1.933,.616,0;5.0432,6.2655,0;3.433,3.2141,0;2.933,2.3481,0;5.433,4.9462,0;2.433,1.4821,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4.8167,7.5284,0;5.6257,8.1161,0;4.9273,8.2268,0;-2.7296,3.0401,0;-3.2296,2.174,0;-3.4127,2.8571,0;-1.7476,3.6071,0;-.7476,3.6071,0;-1.2476,4.1071,0;7.685,4.0801,0;8.551,4.5801,0;8.368,3.8971,0;2.384,4.3971,0;1.884,3.5311,0;1.268,4.9641,0;

Duplicates CHEMBL5190896

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.sdf

Formula	C₂₁H₂₈O₇
MW	392.45
InChIKey	YYGORURRKKPGHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.0523
PSA	91.29
MR	101.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.00399
PM7_Total_Energy_ev	-5022.55924
PM7_Electronic_Energy_ev	-44300.98322
PM7_Dipole_Debye	3.54449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	384.8
PM7_COSMO_Volue_cubic_ang	472.79
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.665
PM7_Global_Hardness_ev	4.8325
PM7_Global_Softness_ev	0.20693222969477496
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.208125
PM7_Electrophilicity_ev	2.5923466373512674
OPENEYE_Name	[(1~{R},2~{S},5~{R},6~{R},7~{S},9~{Z},11~{S})-5-(hydroxymethyl)-11-methoxy-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.0^{2,6}]tetradeca-9,12-dien-7-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1=C(CC(C2C(C(=O)OC2C3C(=CC1(O3)OC)C)CO)OC(=O)C(=CC)C)C
Canonical_SMILES	OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](C/C(=C[C@@]1(O[C@@H]2C(=C1)C)OC)/C)OC(=O)/C(=C/C)/C
InChI	1/C21H28O7/c1-6-12(3)19(23)26-15-7-11(2)8-21(25-5)9-13(4)17(28-21)18-16(15)14(10-22)20(24)27-18/h6,8-9,14-18,22H,7,10H2,1-5H3
InChI_3D	1S/C21H28O7/c1-6-12(3)19(23)26-15-7-11(2)8-21(25-5)9-13(4)17(28-21)18-16(15)14(10-22)20(24)27-18/h6,8-9,14-18,22H,7,10H2,1-5H3/b11-8-,12-6+/t14-,15-,16+,17+,18-,21-/m0/s1
AuxInfo	1/0/N:18,16,19,17,20,6,9,1,2,21,3,7,4,11,14,12,10,13,8,5,15,26,23,22,28,27,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;d2;;;w6;s7;s3;s4;s5;s11;s10s12;s9s12;s1s2;s3;s4;s6;s7;;s11;d5;d8;s5s13;s10s15;s21;s8s14;s15s20;s1;s2;s6;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:;6.809,7.0132,0;1,0,0;5.809,7.0132,0;3.5,4.3301,0;-2.1136,2.1071,0;-1.2476,2.6071,0;-.3816,2.1071,0;1.5,.866,0;5.5,6.0622,0;3,3.4641,0;2.5,2.5981,0;5,5.1962,0;2,1.7321,0;7.118,6.0622,0;1.5,-.866,0;5.2212,7.8222,0;-2.9796,2.6071,0;-1.2476,3.6071,0;8.118,4.3301,0;2.134,3.9641,0;3,5.1962,0;-.3816,1.1071,0;4.5,4.3301,0;6.309,5.4744,0;1.2679,4.4641,0;.4845,2.6071,0;7.618,5.1961,0;-.25,.433,0;7.1029,7.4177,0;-2.1136,1.6071,0;1.067,1.116,0;1.933,.616,0;5.0432,6.2655,0;3.433,3.2141,0;2.933,2.3481,0;5.433,4.9462,0;2.433,1.4821,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;4.8167,7.5284,0;5.6257,8.1161,0;4.9273,8.2268,0;-2.7296,3.0401,0;-3.2296,2.174,0;-3.4127,2.8571,0;-1.7476,3.6071,0;-.7476,3.6071,0;-1.2476,4.1071,0;7.685,4.0801,0;8.551,4.5801,0;8.368,3.8971,0;2.384,4.3971,0;1.884,3.5311,0;1.268,4.9641,0;
Duplicates	CHEMBL5190896
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190896.sdf