CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101099 (1169)

Formula C₂₁H₂₈O₆

MW 376.45

InChIKey GVJOAXKCQXRPFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 2.2289

PSA 96.22

MR 100.396

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.34523

PM7_Total_Energy_ev -4728.25577

PM7_Electronic_Energy_ev -43152.62561

PM7_Dipole_Debye 1.48904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 341.82

PM7_COSMO_Volue_cubic_ang 450.24

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.681364031180401

OPENEYE_Name (1~{S},2~{S},9~{S})-1,2-dihydroxy-9-(2-hydroxyethoxy)-4-methoxy-12,15,15-trimethyl-tricyclo[9.3.1.0^{3,8}]pentadeca-3(8),4,6,11-tetraen-13-one

SMILES c1cc2c(c(c1)OC)C(C3(CC(=O)C(=C(C3(C)C)CC2OCCO)C)O)O

Canonical_SMILES OCCO[C@H]1CC2=C(C)C(=O)C[C@](C2(C)C)([C@H](c2c1cccc2OC)O)O

InChI 1/C21H28O6/c1-12-14-10-17(27-9-8-22)13-6-5-7-16(26-4)18(13)19(24)21(25,11-15(12)23)20(14,2)3/h5-7,17,19,22,24-25H,8-11H2,1-4H3

InChI_3D 1S/C21H28O6/c1-12-14-10-17(27-9-8-22)13-6-5-7-16(26-4)18(13)19(24)21(25,11-15(12)23)20(14,2)3/h5-7,17,19,22,24-25H,8-11H2,1-4H3/t17-,19-,21+/m0/s1

AuxInfo 1/0/N:16,17,18,19,1,2,3,20,21,10,11,7,4,8,9,6,12,5,13,14,15,25,22,23,24,26,27/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s8;s9;s4s10;s5;s8;s11s13s14;s7;s14;s14;;;s20;d9;s13;s15;s20;s6s19;s12s21;s1;s2;s3;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:;-.6716,.8195,0;-.3711,-.9901,0;-1.7109,.6414,0;-2.082,-.3487,0;-1.4139,-1.1607,0;-5.0927,1.5358,0;-4.0305,1.5378,0;-5.624,.6197,0;-3.1366,1.9861,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-4.0342,-.2911,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.3962,-3.5715,0;-1.7732,5.3431,0;-1.8732,4.3481,0;-6.624,.6183,0;-2.4375,-1.5822,0;-4.4386,-1.9937,0;-1.6732,6.3381,0;-2.0305,-2.7985,0;-1.9732,3.3531,0;.4933,.0816,0;-.4967,1.2879,0;-.0539,-1.3766,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-5.0052,-.783,0;-5.562,-.4631,0;-1.6547,1.6923,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.4214,.8742,0;-3.0605,1.6434,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.0097,-3.2544,0;-1.7827,-3.8887,0;-1.079,-3.9581,0;-2.2707,5.3931,0;-1.2757,5.2931,0;-1.3757,4.2981,0;-2.3707,4.3981,0;-2.6293,-2.044,0;-4.0751,-2.337,0;-2.0791,6.6301,0;

Duplicates CHEMBL101099

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.sdf

Formula	C₂₁H₂₈O₆
MW	376.45
InChIKey	GVJOAXKCQXRPFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	2.2289
PSA	96.22
MR	100.396
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.34523
PM7_Total_Energy_ev	-4728.25577
PM7_Electronic_Energy_ev	-43152.62561
PM7_Dipole_Debye	1.48904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	341.82
PM7_COSMO_Volue_cubic_ang	450.24
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.681364031180401
OPENEYE_Name	(1~{S},2~{S},9~{S})-1,2-dihydroxy-9-(2-hydroxyethoxy)-4-methoxy-12,15,15-trimethyl-tricyclo[9.3.1.0^{3,8}]pentadeca-3(8),4,6,11-tetraen-13-one
SMILES	c1cc2c(c(c1)OC)C(C3(CC(=O)C(=C(C3(C)C)CC2OCCO)C)O)O
Canonical_SMILES	OCCO[C@H]1CC2=C(C)C(=O)C[C@](C2(C)C)([C@H](c2c1cccc2OC)O)O
InChI	1/C21H28O6/c1-12-14-10-17(27-9-8-22)13-6-5-7-16(26-4)18(13)19(24)21(25,11-15(12)23)20(14,2)3/h5-7,17,19,22,24-25H,8-11H2,1-4H3
InChI_3D	1S/C21H28O6/c1-12-14-10-17(27-9-8-22)13-6-5-7-16(26-4)18(13)19(24)21(25,11-15(12)23)20(14,2)3/h5-7,17,19,22,24-25H,8-11H2,1-4H3/t17-,19-,21+/m0/s1
AuxInfo	1/0/N:16,17,18,19,1,2,3,20,21,10,11,7,4,8,9,6,12,5,13,14,15,25,22,23,24,26,27/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;d7;s7;s8;s9;s4s10;s5;s8;s11s13s14;s7;s14;s14;;;s20;d9;s13;s15;s20;s6s19;s12s21;s1;s2;s3;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:;-.6716,.8195,0;-.3711,-.9901,0;-1.7109,.6414,0;-2.082,-.3487,0;-1.4139,-1.1607,0;-5.0927,1.5358,0;-4.0305,1.5378,0;-5.624,.6197,0;-3.1366,1.9861,0;-5.0927,-.2907,0;-2.1482,1.6119,0;-3.0456,-.7883,0;-3.5101,.6197,0;-4.0342,-.2911,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.3962,-3.5715,0;-1.7732,5.3431,0;-1.8732,4.3481,0;-6.624,.6183,0;-2.4375,-1.5822,0;-4.4386,-1.9937,0;-1.6732,6.3381,0;-2.0305,-2.7985,0;-1.9732,3.3531,0;.4933,.0816,0;-.4967,1.2879,0;-.0539,-1.3766,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-5.0052,-.783,0;-5.562,-.4631,0;-1.6547,1.6923,0;-3.3645,-1.1734,0;-6.0257,2.1519,0;-5.1596,2.6518,0;-5.8427,2.8349,0;-2.4214,.8742,0;-3.0605,1.6434,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-1.0097,-3.2544,0;-1.7827,-3.8887,0;-1.079,-3.9581,0;-2.2707,5.3931,0;-1.2757,5.2931,0;-1.3757,4.2981,0;-2.3707,4.3981,0;-2.6293,-2.044,0;-4.0751,-2.337,0;-2.0791,6.6301,0;
Duplicates	CHEMBL101099
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101099.sdf