CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8810 (3943)

Formula C₂₀H₂₈O₆

MW 364.44

InChIKey XJOIANWCBZYENR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP 0.2403

PSA 118.22

MR 96.613

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.01403

PM7_Total_Energy_ev -4605.48005

PM7_Electronic_Energy_ev -40950.1876

PM7_Dipole_Debye 3.77107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 348.04

PM7_COSMO_Volue_cubic_ang 441.58

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.487

PM7_Global_Hardness_ev 4.7435

PM7_Global_Softness_ev 0.21081479919890375

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.185875

PM7_Electrophilicity_ev 2.7217921629598396

OPENEYE_Name (3~{a}~{R},6~{a}~{S},7~{R},8~{R},10~{R},10~{a}~{R},10~{b}~{S})-3~{a},7,8,10~{a}-tetrahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-4,6~{a},7,9,10,10~{b}-hexahydrobenzo[e]azulen-3-one

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C(C(CC3C)(C(=C)C)O)O)O)O)C

Canonical_SMILES OCC1=C[C@H]2[C@@H](O)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)C(=C)C

InChI 1/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3

InChI_3D 1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1

AuxInfo 1/0/N:6,18,17,19,1,2,9,8,20,7,3,12,4,11,10,5,13,15,14,16,26,21,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;d6;s4;;s1;s2;s9;s11;s5s8s10;s7s9s13;s10s11s12;s3;s7;s12;s4;d5;s13;s14;s15;s16;s20;s1;s2;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;3.2379,.2014,0;-.309,-.9511,0;3.1037,-.7895,0;.5,-1.5388,0;.9679,4.5949,0;1.9345,4.3385,0;2.2453,-1.3024,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;-1.2601,-1.2601,0;2.6398,5.0474,0;-.4607,2.6525,0;3.9383,-1.3404,0;.5,-2.5388,0;4.2016,3.0721,0;2.0318,-.26,0;3.2969,3.0742,0;1.9713,1.7419,0;4.7728,-1.8913,0;-.2939,.4045,0;3.7135,.3559,0;.8373,5.0776,0;.6152,4.2405,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.9123,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;3.3775,1.5458,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.9942,4.6947,0;2.2854,5.4001,0;2.9925,5.4018,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;4.2137,-.9231,0;3.6628,-1.7577,0;4.6849,2.9439,0;2.5117,-.4002,0;3.3392,3.5724,0;2.4692,1.7868,0;5.22,-1.6677,0;

Duplicates ChEBI8810

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.sdf

Formula	C₂₀H₂₈O₆
MW	364.44
InChIKey	XJOIANWCBZYENR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	0.2403
PSA	118.22
MR	96.613
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.01403
PM7_Total_Energy_ev	-4605.48005
PM7_Electronic_Energy_ev	-40950.1876
PM7_Dipole_Debye	3.77107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	348.04
PM7_COSMO_Volue_cubic_ang	441.58
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.487
PM7_Global_Hardness_ev	4.7435
PM7_Global_Softness_ev	0.21081479919890375
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.185875
PM7_Electrophilicity_ev	2.7217921629598396
OPENEYE_Name	(3~{a}~{R},6~{a}~{S},7~{R},8~{R},10~{R},10~{a}~{R},10~{b}~{S})-3~{a},7,8,10~{a}-tetrahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-4,6~{a},7,9,10,10~{b}-hexahydrobenzo[e]azulen-3-one
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C(C(CC3C)(C(=C)C)O)O)O)O)C
Canonical_SMILES	OCC1=C[C@H]2[C@@H](O)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)C(=C)C
InChI	1/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3
InChI_3D	1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1
AuxInfo	1/0/N:6,18,17,19,1,2,9,8,20,7,3,12,4,11,10,5,13,15,14,16,26,21,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;d6;s4;;s1;s2;s9;s11;s5s8s10;s7s9s13;s10s11s12;s3;s7;s12;s4;d5;s13;s14;s15;s16;s20;s1;s2;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;3.2379,.2014,0;-.309,-.9511,0;3.1037,-.7895,0;.5,-1.5388,0;.9679,4.5949,0;1.9345,4.3385,0;2.2453,-1.3024,0;1.3956,2.5597,0;1,0,0;2.5469,.9242,0;.9753,1.6523,0;2.9672,1.8316,0;1.309,-.9511,0;2.3916,2.6493,0;1.5509,.8346,0;-1.2601,-1.2601,0;2.6398,5.0474,0;-.4607,2.6525,0;3.9383,-1.3404,0;.5,-2.5388,0;4.2016,3.0721,0;2.0318,-.26,0;3.2969,3.0742,0;1.9713,1.7419,0;4.7728,-1.8913,0;-.2939,.4045,0;3.7135,.3559,0;.8373,5.0776,0;.6152,4.2405,0;2.5908,-1.6638,0;1.9698,-1.7197,0;.9123,2.6879,0;1.438,3.0579,0;.7631,.4403,0;2.3712,.4561,0;.6226,1.2979,0;3.3775,1.5458,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;2.9942,4.6947,0;2.2854,5.4001,0;2.9925,5.4018,0;-.7465,2.2422,0;-.871,2.9382,0;-.175,3.0628,0;4.2137,-.9231,0;3.6628,-1.7577,0;4.6849,2.9439,0;2.5117,-.4002,0;3.3392,3.5724,0;2.4692,1.7868,0;5.22,-1.6677,0;
Duplicates	ChEBI8810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8810.sdf