CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181060 (96766)

Formula C₂₁H₂₆O₆

MW 374.43

InChIKey WWNYZTBMVRRLJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.1704

PSA 85.97

MR 97.0198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.12161

PM7_Total_Energy_ev -4701.10924

PM7_Electronic_Energy_ev -40769.64623

PM7_Dipole_Debye 5.76762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 356.11

PM7_COSMO_Volue_cubic_ang 444.98

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.212358521970706

OPENEYE_Name methyl (2~{S},4~{a}~{S},6~{a}~{R},7~{R},10~{a}~{R},10~{b}~{R})-2-(3-furyl)-7-hydroxy-6~{a},10~{b}-dimethyl-4-oxo-2,4~{a},5,6,10,10~{a}-hexahydro-1~{H}-benzo[f]isochromene-7-carboxylate

SMILES c1cocc1C2CC3(C(C(=O)O2)CCC4(C3CC=CC4(C(=O)OC)O)C)C

Canonical_SMILES COC(=O)[C@@]1(O)C=CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1

InChI 1/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3

InChI_3D 1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:20,19,21,5,9,10,1,6,11,2,12,3,4,14,13,15,7,8,18,17,16,22,23,26,27,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s5;;s10;;s4s12;s7s10;s9;s6s8;s11s15s16;s12s14s15;s17;s18;;d7;d8;s2s3;s7s13;s16;s8s21;s1;s2;s3;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-.5086,-.8754,0;;-4.5316,.8935,0;.4374,1.2206,0;-1.5202,-.8698,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0212,.0035,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;1.554,2.5448,0;-5.0255,1.763,0;1.2019,.576,0;-4.4867,-4.1763,0;-5.0414,.0275,0;-.8067,2.6044,0;.6135,2.205,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-.2604,-1.3094,0;.5,-.0019,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-5.0142,-1.0143,0;-3.0316,.8852,0;-2.2683,.4382,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.032,.5173,0;-4.0352,-.4827,0;-4.5336,.0189,0;1.7239,2.0745,0;1.3841,3.015,0;2.0242,2.7146,0;-.4236,2.9257,0;

Duplicates ChEBI181060

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.sdf

Formula	C₂₁H₂₆O₆
MW	374.43
InChIKey	WWNYZTBMVRRLJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.1704
PSA	85.97
MR	97.0198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.12161
PM7_Total_Energy_ev	-4701.10924
PM7_Electronic_Energy_ev	-40769.64623
PM7_Dipole_Debye	5.76762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	356.11
PM7_COSMO_Volue_cubic_ang	444.98
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.212358521970706
OPENEYE_Name	methyl (2~{S},4~{a}~{S},6~{a}~{R},7~{R},10~{a}~{R},10~{b}~{R})-2-(3-furyl)-7-hydroxy-6~{a},10~{b}-dimethyl-4-oxo-2,4~{a},5,6,10,10~{a}-hexahydro-1~{H}-benzo[f]isochromene-7-carboxylate
SMILES	c1cocc1C2CC3(C(C(=O)O2)CCC4(C3CC=CC4(C(=O)OC)O)C)C
Canonical_SMILES	COC(=O)[C@@]1(O)C=CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1
InChI	1/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3
InChI_3D	1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:20,19,21,5,9,10,1,6,11,2,12,3,4,14,13,15,7,8,18,17,16,22,23,26,27,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;s5;;s10;;s4s12;s7s10;s9;s6s8;s11s15s16;s12s14s15;s17;s18;;d7;d8;s2s3;s7s13;s16;s8s21;s1;s2;s3;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-.5086,-.8754,0;;-4.5316,.8935,0;.4374,1.2206,0;-1.5202,-.8698,0;-3.0211,1.761,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0212,.0035,0;-.5031,.8809,0;-1.5126,.8788,0;-3.0336,.0142,0;-1.0129,.0126,0;-4.0336,.0173,0;1.554,2.5448,0;-5.0255,1.763,0;1.2019,.576,0;-4.4867,-4.1763,0;-5.0414,.0275,0;-.8067,2.6044,0;.6135,2.205,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-.2604,-1.3094,0;.5,-.0019,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-5.0142,-1.0143,0;-3.0316,.8852,0;-2.2683,.4382,0;-.5798,.2625,0;-1.446,-.2372,0;-.7631,-.4205,0;-4.032,.5173,0;-4.0352,-.4827,0;-4.5336,.0189,0;1.7239,2.0745,0;1.3841,3.015,0;2.0242,2.7146,0;-.4236,2.9257,0;
Duplicates	ChEBI181060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181060.sdf