CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6949 (3158)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey RJKLDOLOCIQYFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP 1.2239

PSA 107.22

MR 92.1784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.07739

PM7_Total_Energy_ev -4525.21165

PM7_Electronic_Energy_ev -38368.30763

PM7_Dipole_Debye 4.33809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 319.41

PM7_COSMO_Volue_cubic_ang 405.66

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 2.45534949765955

OPENEYE_Name (1~{S},3~{R},13~{S},16~{R},17~{R},18~{S})-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0^{3,12}.0^{4,9}.0^{13,18}]nonadeca-4(9),5,7,11-tetraen-14-one

SMILES c1cc(cc2c1C3C(=CO2)C4(C(=O)CC5(CC(C4C5O)C3(C)C)O)O)O

Canonical_SMILES Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@](C2)([C@@H]3O)O

InChI 1/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3

InChI_3D 1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1

AuxInfo 1/0/N:19,20,2,1,3,11,10,7,6,4,13,8,5,9,12,14,15,18,17,16,23,21,24,26,25,22/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s9;;s4s8;s11;s13;s14;s8s9s14;s10s11s15;s12s13;s18;s18;d9;s5s7;s6;s15;s16;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;3,0,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;4.309,4.4152,0;1.5,.866,0;3.5,5.0029,0;2.691,4.4152,0;3,3.4641,0;3,1.7321,0;4,3.4641,0;3.3955,5.9975,0;3.6374,6.9678,0;5.1412,5.8754,0;4.5,.866,0;2.5,-.866,0;-.5,-2.5981,0;1.2882,3.1003,0;3.5,.866,0;5.7404,3.647,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.5,0,0;4.883,2.9195,0;4.883,2.2767,0;4.559,4.8482,0;4.7658,4.2118,0;1.75,1.299,0;3.0432,5.2063,0;2.3194,4.0806,0;3.0523,2.9668,0;3.1522,7.0887,0;4.1225,6.8468,0;3.7584,7.4529,0;5.1761,6.3742,0;5.1063,5.3766,0;5.64,5.8405,0;-.25,-3.0311,0;1.1337,2.6247,0;4,.866,0;5.9438,4.1038,0;

Duplicates ChEBI6949

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	RJKLDOLOCIQYFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	1.2239
PSA	107.22
MR	92.1784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.07739
PM7_Total_Energy_ev	-4525.21165
PM7_Electronic_Energy_ev	-38368.30763
PM7_Dipole_Debye	4.33809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	319.41
PM7_COSMO_Volue_cubic_ang	405.66
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	2.45534949765955
OPENEYE_Name	(1~{S},3~{R},13~{S},16~{R},17~{R},18~{S})-7,13,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0^{3,12}.0^{4,9}.0^{13,18}]nonadeca-4(9),5,7,11-tetraen-14-one
SMILES	c1cc(cc2c1C3C(=CO2)C4(C(=O)CC5(CC(C4C5O)C3(C)C)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)[C@@H]2[C@@H]3[C@@]1(O)C(=O)C[C@](C2)([C@@H]3O)O
InChI	1/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3
InChI_3D	1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11-,15+,16-,17+,19+,20-/m0/s1
AuxInfo	1/0/N:19,20,2,1,3,11,10,7,6,4,13,8,5,9,12,14,15,18,17,16,23,21,24,26,25,22/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s9;;s4s8;s11;s13;s14;s8s9s14;s10s11s15;s12s13;s18;s18;d9;s5s7;s6;s15;s16;s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s23;s24;s25;s26;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;3,0,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;4.309,4.4152,0;1.5,.866,0;3.5,5.0029,0;2.691,4.4152,0;3,3.4641,0;3,1.7321,0;4,3.4641,0;3.3955,5.9975,0;3.6374,6.9678,0;5.1412,5.8754,0;4.5,.866,0;2.5,-.866,0;-.5,-2.5981,0;1.2882,3.1003,0;3.5,.866,0;5.7404,3.647,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.5,0,0;4.883,2.9195,0;4.883,2.2767,0;4.559,4.8482,0;4.7658,4.2118,0;1.75,1.299,0;3.0432,5.2063,0;2.3194,4.0806,0;3.0523,2.9668,0;3.1522,7.0887,0;4.1225,6.8468,0;3.7584,7.4529,0;5.1761,6.3742,0;5.1063,5.3766,0;5.64,5.8405,0;-.25,-3.0311,0;1.1337,2.6247,0;4,.866,0;5.9438,4.1038,0;
Duplicates	ChEBI6949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6949.sdf