CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4572 (1819)

Formula C₁₈H₁₄O₇

MW 342.3

InChIKey FAYWFTGEUVDVPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.5884

PSA 98.36

MR 88.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.00468

PM7_Total_Energy_ev -4465.58701

PM7_Electronic_Energy_ev -33527.88319

PM7_Dipole_Debye 5.07587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 310.31

PM7_COSMO_Volue_cubic_ang 353.47

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.2593698841455736

OPENEYE_Name (3~{S},7~{R})-10,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one

SMILES c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(c(c3OC)O)OC5C4CCO5

Canonical_SMILES COc1c(O)c2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3

InChI 1/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3

InChI_3D 1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1

AuxInfo 1/0/N:18,1,3,2,14,15,16,10,7,6,4,5,13,12,8,11,9,17,23,19,24,25,22,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d6;d3s4;s5;s9d11;s4s5;;s14;s6s14;s16;;d13;s7s8;s9s17;s15s17;s10;s12;s11s18;s1;s2;s3;s14;s14;s15;s15;s16;s17;s18;s18;s18;s23;s24;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;0,5.1962,0;1.5,.866,0;1.5,4.3301,0;1,5.1962,0;1.5,2.5981,0;-2.3917,4.1313,0;-3.0608,4.8744,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,5.1961,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;1.5,6.0622,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-2.1417,3.6983,0;-2.7962,3.8374,0;-3.3954,4.5029,0;-3.4653,5.1683,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,5.4461,0;3.433,4.9461,0;3.25,5.6292,0;2.75,1.299,0;1.25,6.4952,0;

Duplicates ChEBI4572

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.sdf

Formula	C₁₈H₁₄O₇
MW	342.3
InChIKey	FAYWFTGEUVDVPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.5884
PSA	98.36
MR	88.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.00468
PM7_Total_Energy_ev	-4465.58701
PM7_Electronic_Energy_ev	-33527.88319
PM7_Dipole_Debye	5.07587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	310.31
PM7_COSMO_Volue_cubic_ang	353.47
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.2593698841455736
OPENEYE_Name	(3~{S},7~{R})-10,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
SMILES	c1cc2c(c(c1)O)c(=O)c3c(o2)c4c(c(c3OC)O)OC5C4CCO5
Canonical_SMILES	COc1c(O)c2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3
InChI	1/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3
InChI_3D	1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1
AuxInfo	1/0/N:18,1,3,2,14,15,16,10,7,6,4,5,13,12,8,11,9,17,23,19,24,25,22,20,21/rA:39cCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d6;d3s4;s5;s9d11;s4s5;;s14;s6s14;s16;;d13;s7s8;s9s17;s15s17;s10;s12;s11s18;s1;s2;s3;s14;s14;s15;s15;s16;s17;s18;s18;s18;s23;s24;/rC:;-.5,.866,0;1,0,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,3.4641,0;0,5.1962,0;1.5,.866,0;1.5,4.3301,0;1,5.1962,0;1.5,2.5981,0;-2.3917,4.1313,0;-3.0608,4.8744,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,5.1961,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;1.5,6.0622,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-2.1417,3.6983,0;-2.7962,3.8374,0;-3.3954,4.5029,0;-3.4653,5.1683,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,5.4461,0;3.433,4.9461,0;3.25,5.6292,0;2.75,1.299,0;1.25,6.4952,0;
Duplicates	ChEBI4572
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4572.sdf