CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9861 (4519)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey IQGPVLVWUUPQMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.9318

PSA 66.76

MR 92.9625

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.24004

PM7_Total_Energy_ev -3934.81409

PM7_Electronic_Energy_ev -31695.01957

PM7_Dipole_Debye 4.3448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 325.74

PM7_COSMO_Volue_cubic_ang 382.43

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.8723083131300244

OPENEYE_Name (9~{S},11~{b}~{S})-7,11-dihydroxy-3,4,9,11~{b}-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f]benzofuran-6-one

SMILES c12c(c(c3c(c1O)CC(O3)C)O)C4(C(=CC2=O)C(=C(CC4)C)C)C

Canonical_SMILES C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C

InChI 1/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3

InChI_3D 1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1

AuxInfo 1/0/N:18,19,17,20,13,14,12,7,11,15,10,3,9,8,1,2,5,6,4,16,21,23,24,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;s9;d10;s3;s11;s13;s12;s2s9s14;s10;s11;s15;s16;d8;s4s15;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-.8538,-2.5294,0;-1.7309,-3.0359,0;-.8614,-1.5111,0;.0048,-1.0051,0;;-6.0942,-2.5329,0;-.8784,.4971,0;-1.7411,-.0116,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;.8733,-1.5008,0;.8627,.5058,0;-6.702,.1202,0;-.8707,-.5069,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-3.477,-4.0351,0;-3.4807,-.0176,0;-.4198,-2.7778,0;-6.0938,-3.0329,0;-6.5942,-2.5331,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;-6.5864,-1.6091,0;1.1211,-1.0666,0;.6254,-1.9351,0;1.3075,-1.7487,0;.6098,.9371,0;1.1156,.0745,0;1.294,.7587,0;-6.2331,.2938,0;-7.1709,-.0535,0;-6.8757,.589,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;-3.0439,-4.285,0;-3.9143,.2314,0;

Duplicates ChEBI9861

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	IQGPVLVWUUPQMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.9318
PSA	66.76
MR	92.9625
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.24004
PM7_Total_Energy_ev	-3934.81409
PM7_Electronic_Energy_ev	-31695.01957
PM7_Dipole_Debye	4.3448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	325.74
PM7_COSMO_Volue_cubic_ang	382.43
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.8723083131300244
OPENEYE_Name	(9~{S},11~{b}~{S})-7,11-dihydroxy-3,4,9,11~{b}-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f]benzofuran-6-one
SMILES	c12c(c(c3c(c1O)CC(O3)C)O)C4(C(=CC2=O)C(=C(CC4)C)C)C
Canonical_SMILES	C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C
InChI	1/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3
InChI_3D	1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1
AuxInfo	1/0/N:18,19,17,20,13,14,12,7,11,15,10,3,9,8,1,2,5,6,4,16,21,23,24,22/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s1s7;d7;s9;d10;s3;s11;s13;s12;s2s9s14;s10;s11;s15;s16;d8;s4s15;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:-2.6065,-2.5307,0;-2.6056,-1.5175,0;-4.3494,-2.5307,0;-4.3474,-1.5209,0;-3.4773,-3.0351,0;-3.4783,-1.0176,0;-.8538,-2.5294,0;-1.7309,-3.0359,0;-.8614,-1.5111,0;.0048,-1.0051,0;;-6.0942,-2.5329,0;-.8784,.4971,0;-1.7411,-.0116,0;-6.0942,-1.5209,0;-1.734,-1.0116,0;.8733,-1.5008,0;.8627,.5058,0;-6.702,.1202,0;-.8707,-.5069,0;-1.7307,-4.0359,0;-5.226,-1.0098,0;-3.477,-4.0351,0;-3.4807,-.0176,0;-.4198,-2.7778,0;-6.0938,-3.0329,0;-6.5942,-2.5331,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;-6.5864,-1.6091,0;1.1211,-1.0666,0;.6254,-1.9351,0;1.3075,-1.7487,0;.6098,.9371,0;1.1156,.0745,0;1.294,.7587,0;-6.2331,.2938,0;-7.1709,-.0535,0;-6.8757,.589,0;-1.123,-.0753,0;-.6184,-.9386,0;-.439,-.2546,0;-3.0439,-4.285,0;-3.9143,.2314,0;
Duplicates	ChEBI9861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9861.sdf