CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193573 (106893)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey QHHNPAAZNFEYEN-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 -0.6

logP 1.2239

PSA 107.22

MR 92.1404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.88968

PM7_Total_Energy_ev -4525.09047

PM7_Electronic_Energy_ev -38209.2937

PM7_Dipole_Debye 3.46808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 321.68

PM7_COSMO_Volue_cubic_ang 406.39

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.6381032577248003

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

SMILES c1cc(cc2c1C3C(=C4C(=O)CC5(CC(C4C5O)C3(C)C)O)C(O2)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@H](C1=C3C(=O)C[C@@]4(C[C@H](C([C@H]21)(C)C)[C@H]3[C@H]4O)O)O

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

InChI_3D 1S/C20H22O6/c1-19(2)10-6-20(25)7-11(22)14(13(10)17(20)23)15-16(19)9-4-3-8(21)5-12(9)26-18(15)24/h3-5,10,13,16-18,21,23-25H,6-7H2,1-2H3/t10-,13+,16+,17+,18+,20+/m0/s1

AuxInfo 1/0/N:19,20,2,1,3,11,10,6,4,15,9,5,13,7,8,12,16,14,18,17,23,21,25,24,26,22/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s9;;s4s8;s7;s8;s11s13;s13;s10s11s16;s12s15;s18;s18;d9;s5s14;s6;s14;s16;s17;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s15;s16;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;3,1.7321,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;4.309,4.4152,0;1.5,.866,0;2.691,4.4152,0;3,0,0;3.5,5.0029,0;3,3.4641,0;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;3.766,-.6428,0;2.0219,3.2562,0;5.7404,3.647,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;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;2.6387,4.9124,0;3.383,.3214,0;3.5,4.5029,0;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;3.6792,-1.1352,0;1.6873,3.6278,0;5.9438,4.1038,0;

Duplicates ChEBI193573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	QHHNPAAZNFEYEN-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	-0.6
logP	1.2239
PSA	107.22
MR	92.1404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.88968
PM7_Total_Energy_ev	-4525.09047
PM7_Electronic_Energy_ev	-38209.2937
PM7_Dipole_Debye	3.46808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	321.68
PM7_COSMO_Volue_cubic_ang	406.39
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.6381032577248003
OPENEYE_Name	(1~{S},3~{R},11~{R},16~{R},17~{R},18~{R})-7,11,16,17-tetrahydroxy-2,2-dimethyl-10-oxapentacyclo[14.2.1.0^{3,12}.0^{4,9}.0^{13,18}]nonadeca-4(9),5,7,12-tetraen-14-one
SMILES	c1cc(cc2c1C3C(=C4C(=O)CC5(CC(C4C5O)C3(C)C)O)C(O2)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@H](C1=C3C(=O)C[C@@]4(C[C@H](C([C@H]21)(C)C)[C@H]3[C@H]4O)O)O
InChI	1/C20H22O6/c1-19(2)10-6-20(25)7-11(22)14(13(10)17(20)23)15-16(19)9-4-3-8(21)5-12(9)26-18(15)24/h3-5,10,13,16-18,21,23-25H,6-7H2,1-2H3
InChI_3D	1S/C20H22O6/c1-19(2)10-6-20(25)7-11(22)14(13(10)17(20)23)15-16(19)9-4-3-8(21)5-12(9)26-18(15)24/h3-5,10,13,16-18,21,23-25H,6-7H2,1-2H3/t10-,13+,16+,17+,18+,20+/m0/s1
AuxInfo	1/0/N:19,20,2,1,3,11,10,6,4,15,9,5,13,7,8,12,16,14,18,17,23,21,25,24,26,22/E:(1,2)/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s7;s9;;s4s8;s7;s8;s11s13;s13;s10s11s16;s12s15;s18;s18;d9;s5s14;s6;s14;s16;s17;s1;s2;s3;s10;s10;s11;s11;s12;s13;s14;s15;s16;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;3,1.7321,0;2.5,.866,0;4,1.7321,0;4.5,2.5981,0;4.309,4.4152,0;1.5,.866,0;2.691,4.4152,0;3,0,0;3.5,5.0029,0;3,3.4641,0;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;3.766,-.6428,0;2.0219,3.2562,0;5.7404,3.647,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;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;2.6387,4.9124,0;3.383,.3214,0;3.5,4.5029,0;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;3.6792,-1.1352,0;1.6873,3.6278,0;5.9438,4.1038,0;
Duplicates	ChEBI193573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193573.sdf