CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192330 (105967)

Formula C₂₆H₂₀O₁₁

MW 508.44

InChIKey RCCVHCHMVALAKN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.27

logP 4.3654

PSA 158.8

MR 129.198

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.32988

PM7_Total_Energy_ev -6710.7398

PM7_Electronic_Energy_ev -59773.64228

PM7_Dipole_Debye 3.38521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 465.56

PM7_COSMO_Volue_cubic_ang 571.71

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.177514061072687

OPENEYE_Name [4-(1,2,4-triacetoxy-7,8-dihydroxy-dibenzofuran-3-yl)phenyl] acetate

SMILES c1cc(ccc1c2c(c3c(c4cc(c(cc4o3)O)O)c(c2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1OC(=O)C)oc1c2cc(c(c1)O)O

InChI 1/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3

InChI_3D 1S/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3

AuxInfo 1/0/N:23,26,25,24,1,2,3,4,5,6,19,22,21,20,9,13,7,14,15,11,10,8,18,17,16,12,27,30,29,28,32,33,34,37,36,35,31/E:(5,6)(7,8)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s9;d6s7;d8;s3d4;s5;s6d14;s8;d10s12;s10d16;;;;;s19;s20;s21;s22;d19;d20;d21;d22;s11s12;s14;s15;s13s19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:-1.6484,-.5271,0;-1.2773,1.1678,0;-2.6303,-.3121,0;-2.2592,1.3828,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;-.9769,.2139,0;;3.2835,.528,0;1.6566,.5296,0;-2.9407,.644,0;4.6229,-.9863,0;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;.3065,-.9587,0;-4.5913,.1189,0;2.8043,-3.0523,0;1.0491,2.4343,0;-.0633,-2.6508,0;-5.5681,.3328,0;3.1102,-4.0044,0;.7459,3.3872,0;-.7367,-3.3901,0;-4.2881,-.8341,0;3.4759,-2.3114,0;2.026,2.2204,0;.9137,-2.8643,0;2.4666,1.122,0;5.2851,-1.7356,0;5.9234,.1734,0;-3.9176,.8579,0;1.8269,-2.8411,0;.3754,1.6952,0;-.3669,-1.698,0;-1.4961,-1.0033,0;-.9399,1.5368,0;-2.9661,-.6826,0;-2.4094,1.8597,0;3.4721,-1.6603,0;4.4295,1.2094,0;-5.6751,-.1556,0;-5.4611,.8212,0;-6.0565,.4397,0;3.5862,-3.8514,0;2.6342,-4.1573,0;3.2631,-4.4804,0;1.2224,3.5388,0;.2695,3.2356,0;.5943,3.8637,0;-.367,-3.7268,0;-1.1063,-3.0534,0;-1.0733,-3.7598,0;5.7752,-1.6362,0;6.0821,.6476,0;

Duplicates ChEBI192330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.sdf

Formula	C₂₆H₂₀O₁₁
MW	508.44
InChIKey	RCCVHCHMVALAKN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.27
logP	4.3654
PSA	158.8
MR	129.198
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.32988
PM7_Total_Energy_ev	-6710.7398
PM7_Electronic_Energy_ev	-59773.64228
PM7_Dipole_Debye	3.38521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	465.56
PM7_COSMO_Volue_cubic_ang	571.71
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.177514061072687
OPENEYE_Name	[4-(1,2,4-triacetoxy-7,8-dihydroxy-dibenzofuran-3-yl)phenyl] acetate
SMILES	c1cc(ccc1c2c(c3c(c4cc(c(cc4o3)O)O)c(c2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1OC(=O)C)oc1c2cc(c(c1)O)O
InChI	1/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3
InChI_3D	1S/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3
AuxInfo	1/0/N:23,26,25,24,1,2,3,4,5,6,19,22,21,20,9,13,7,14,15,11,10,8,18,17,16,12,27,30,29,28,32,33,34,37,36,35,31/E:(5,6)(7,8)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s9;d6s7;d8;s3d4;s5;s6d14;s8;d10s12;s10d16;;;;;s19;s20;s21;s22;d19;d20;d21;d22;s11s12;s14;s15;s13s19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/rC:-1.6484,-.5271,0;-1.2773,1.1678,0;-2.6303,-.3121,0;-2.2592,1.3828,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;-.9769,.2139,0;;3.2835,.528,0;1.6566,.5296,0;-2.9407,.644,0;4.6229,-.9863,0;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;.3065,-.9587,0;-4.5913,.1189,0;2.8043,-3.0523,0;1.0491,2.4343,0;-.0633,-2.6508,0;-5.5681,.3328,0;3.1102,-4.0044,0;.7459,3.3872,0;-.7367,-3.3901,0;-4.2881,-.8341,0;3.4759,-2.3114,0;2.026,2.2204,0;.9137,-2.8643,0;2.4666,1.122,0;5.2851,-1.7356,0;5.9234,.1734,0;-3.9176,.8579,0;1.8269,-2.8411,0;.3754,1.6952,0;-.3669,-1.698,0;-1.4961,-1.0033,0;-.9399,1.5368,0;-2.9661,-.6826,0;-2.4094,1.8597,0;3.4721,-1.6603,0;4.4295,1.2094,0;-5.6751,-.1556,0;-5.4611,.8212,0;-6.0565,.4397,0;3.5862,-3.8514,0;2.6342,-4.1573,0;3.2631,-4.4804,0;1.2224,3.5388,0;.2695,3.2356,0;.5943,3.8637,0;-.367,-3.7268,0;-1.1063,-3.0534,0;-1.0733,-3.7598,0;5.7752,-1.6362,0;6.0821,.6476,0;
Duplicates	ChEBI192330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192330.sdf