CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190820_s0 (104703)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey ZVEDKPGZOXEGTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.4206

PSA 70.29

MR 93.3758

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.28201

PM7_Total_Energy_ev -4469.16844

PM7_Electronic_Energy_ev -34343.49325

PM7_Dipole_Debye 2.57949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 344.9

PM7_COSMO_Volue_cubic_ang 390.32

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.4804890234670705

OPENEYE_Name (1~{S},12~{S},13~{S})-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol

SMILES c1cc2c(cco2)c3c1C(C4c5cc(c(cc5OCC4O3)OC)OC)O

Canonical_SMILES COc1cc2c(cc1OC)OC[C@@H]1[C@@H]2[C@H](O)c2c(O1)c1ccoc1cc2

InChI 1/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3

InChI_3D 1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3/t17-,18-,19-/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,6,4,5,15,7,8,9,10,11,13,14,18,16,17,12,24,25,26,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1;d4;s2d7;d5s9;s7d8;s4;s5d13;;s9;s8s16;s15s16;;;s6s10;s11s15;s12s18;s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:5.2418,.9866,0;6.115,1.4934,0;5.2351,4.025,0;1.7412,-.0032,0;.0038,1.0052,0;6.9944,4.025,0;5.2386,3.0109,0;4.3599,1.4938,0;1.7427,.9968,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;1.7492,3.0202,0;2.6162,1.4983,0;3.4877,.9939,0;2.622,2.511,0;1.7408,-2.0042,0;-.8688,-1.4984,0;6.9944,3.0093,0;.8701,2.5181,0;3.4958,3.0134,0;4.1286,.2263,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;4.8809,4.3779,0;2.1741,-.2534,0;-.4283,1.2568,0;7.348,4.3786,0;1.4296,3.4047,0;2.0723,3.4017,0;2.1842,1.7501,0;3.1656,.6114,0;3.0541,2.2594,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;3.9564,-.2431,0;

Duplicates ChEBI190820_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	ZVEDKPGZOXEGTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.4206
PSA	70.29
MR	93.3758
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.28201
PM7_Total_Energy_ev	-4469.16844
PM7_Electronic_Energy_ev	-34343.49325
PM7_Dipole_Debye	2.57949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	344.9
PM7_COSMO_Volue_cubic_ang	390.32
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.4804890234670705
OPENEYE_Name	(1~{S},12~{S},13~{S})-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-ol
SMILES	c1cc2c(cco2)c3c1C(C4c5cc(c(cc5OCC4O3)OC)OC)O
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@@H]1[C@@H]2[C@H](O)c2c(O1)c1ccoc1cc2
InChI	1/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3
InChI_3D	1S/C20H18O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-19,21H,9H2,1-2H3/t17-,18-,19-/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,6,4,5,15,7,8,9,10,11,13,14,18,16,17,12,24,25,26,21,22,23/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;s1;d4;s2d7;d5s9;s7d8;s4;s5d13;;s9;s8s16;s15s16;;;s6s10;s11s15;s12s18;s17;s13s19;s14s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:5.2418,.9866,0;6.115,1.4934,0;5.2351,4.025,0;1.7412,-.0032,0;.0038,1.0052,0;6.9944,4.025,0;5.2386,3.0109,0;4.3599,1.4938,0;1.7427,.9968,0;6.1148,2.5014,0;.8743,1.5037,0;4.3666,2.5046,0;.8742,-.5046,0;;1.7492,3.0202,0;2.6162,1.4983,0;3.4877,.9939,0;2.622,2.511,0;1.7408,-2.0042,0;-.8688,-1.4984,0;6.9944,3.0093,0;.8701,2.5181,0;3.4958,3.0134,0;4.1286,.2263,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;4.8809,4.3779,0;2.1741,-.2534,0;-.4283,1.2568,0;7.348,4.3786,0;1.4296,3.4047,0;2.0723,3.4017,0;2.1842,1.7501,0;3.1656,.6114,0;3.0541,2.2594,0;1.9907,-1.5711,0;1.491,-2.4374,0;2.174,-2.2541,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;3.9564,-.2431,0;
Duplicates	ChEBI190820_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190820_s0.sdf