CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181319_s0 (96919)

Formula C₂₀H₂₈O₅

MW 348.44

InChIKey RBEATXBLUJTDQZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.2121

PSA 79.9

MR 92.5636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.72492

PM7_Total_Energy_ev -4310.84818

PM7_Electronic_Energy_ev -37770.67694

PM7_Dipole_Debye 6.11496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.15

PM7_COSMO_Area_square_ang 329.9

PM7_COSMO_Volue_cubic_ang 426.15

PM7_Electron_Affinity_ev -0.15

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.299298733142624

OPENEYE_Name (2~{R},4~{a}~{S},6~{a}~{R},7~{S},8~{S},10~{a}~{R},10~{b}~{S})-2-(3-furyl)-7,8-dihydroxy-6~{a},7,10~{b}-trimethyl-2,4~{a},5,6,8,9,10,10~{a}-octahydro-1~{H}-benzo[f]isochromen-4-one

SMILES c1cocc1C2CC3(C(C(=O)O2)CCC4(C3CCC(C4(C)O)O)C)C

Canonical_SMILES O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]([C@@]1(C)O)O)C)C)c1ccoc1

InChI 1/C20H28O5/c1-18-10-14(12-7-9-24-11-12)25-17(22)13(18)6-8-19(2)15(18)4-5-16(21)20(19,3)23/h7,9,11,13-16,21,23H,4-6,8,10H2,1-3H3

InChI_3D 1S/C20H28O5/c1-18-10-14(12-7-9-24-11-12)25-17(22)13(18)6-8-19(2)15(18)4-5-16(21)20(19,3)23/h7,9,11,13-16,21,23H,4-6,8,10H2,1-3H3/t13-,14-,15-,16+,18-,19-,20-/m1/s1

AuxInfo 1/0/N:19,18,20,7,8,6,1,9,2,10,3,4,12,11,13,14,5,16,15,17,24,21,25,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;;s4s10;s5s6;s7;s8;s9s13;s10s12s13;s14s15;s15;s16;s17;d5;s2s3;s5s11;s14;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-4.5316,.8935,0;-3.0211,1.761,0;-1.5202,-.8698,0;-.5086,-.8754,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0212,.0035,0;;-1.5126,.8788,0;-3.0336,.0142,0;-.5031,.8809,0;-1.0129,.0126,0;-4.0336,.0173,0;-.8067,2.6044,0;-5.0255,1.763,0;-4.4867,-4.1763,0;-5.0414,.0275,0;1.3368,-1.1294,0;1.1428,1.4754,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-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;.3843,.3198,0;-.5798,.2625,0;-.7631,-.4205,0;-1.446,-.2372,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;1.8072,-.96,0;1.2308,1.9676,0;

Duplicates ChEBI181319_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.sdf

Formula	C₂₀H₂₈O₅
MW	348.44
InChIKey	RBEATXBLUJTDQZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.2121
PSA	79.9
MR	92.5636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.72492
PM7_Total_Energy_ev	-4310.84818
PM7_Electronic_Energy_ev	-37770.67694
PM7_Dipole_Debye	6.11496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.15
PM7_COSMO_Area_square_ang	329.9
PM7_COSMO_Volue_cubic_ang	426.15
PM7_Electron_Affinity_ev	-0.15
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.299298733142624
OPENEYE_Name	(2~{R},4~{a}~{S},6~{a}~{R},7~{S},8~{S},10~{a}~{R},10~{b}~{S})-2-(3-furyl)-7,8-dihydroxy-6~{a},7,10~{b}-trimethyl-2,4~{a},5,6,8,9,10,10~{a}-octahydro-1~{H}-benzo[f]isochromen-4-one
SMILES	c1cocc1C2CC3(C(C(=O)O2)CCC4(C3CCC(C4(C)O)O)C)C
Canonical_SMILES	O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]([C@@]1(C)O)O)C)C)c1ccoc1
InChI	1/C20H28O5/c1-18-10-14(12-7-9-24-11-12)25-17(22)13(18)6-8-19(2)15(18)4-5-16(21)20(19,3)23/h7,9,11,13-16,21,23H,4-6,8,10H2,1-3H3
InChI_3D	1S/C20H28O5/c1-18-10-14(12-7-9-24-11-12)25-17(22)13(18)6-8-19(2)15(18)4-5-16(21)20(19,3)23/h7,9,11,13-16,21,23H,4-6,8,10H2,1-3H3/t13-,14-,15-,16+,18-,19-,20-/m1/s1
AuxInfo	1/0/N:19,18,20,7,8,6,1,9,2,10,3,4,12,11,13,14,5,16,15,17,24,21,25,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;s6;;s4s10;s5s6;s7;s8;s9s13;s10s12s13;s14s15;s15;s16;s17;d5;s2s3;s5s11;s14;s17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;s25;/rC:-3.3537,-3.0158,0;-3.5011,-4.0048,0;-4.9529,-3.2865,0;-4.2513,-2.5717,0;-4.5316,.8935,0;-3.0211,1.761,0;-1.5202,-.8698,0;-.5086,-.8754,0;-2.0126,1.7601,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-3.5316,.888,0;-2.0212,.0035,0;;-1.5126,.8788,0;-3.0336,.0142,0;-.5031,.8809,0;-1.0129,.0126,0;-4.0336,.0173,0;-.8067,2.6044,0;-5.0255,1.763,0;-4.4867,-4.1763,0;-5.0414,.0275,0;1.3368,-1.1294,0;1.1428,1.4754,0;-2.9106,-2.7842,0;-3.1433,-4.3541,0;-5.4475,-3.2134,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-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;.3843,.3198,0;-.5798,.2625,0;-.7631,-.4205,0;-1.446,-.2372,0;-4.0352,-.4827,0;-4.032,.5173,0;-4.5336,.0189,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;1.8072,-.96,0;1.2308,1.9676,0;
Duplicates	ChEBI181319_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181319_s0.sdf