CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179155 (95200)

Formula C₂₂H₁₆O₉

MW 424.36

InChIKey YJCDGKMVAYETOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.926

PSA 146.66

MR 110.246

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.80379

PM7_Total_Energy_ev -5574.59083

PM7_Electronic_Energy_ev -44994.00723

PM7_Dipole_Debye 1.83646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 392.42

PM7_COSMO_Volue_cubic_ang 469.12

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 3.203137213589676

OPENEYE_Name [2-acetoxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-1-yl] acetate

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

Canonical_SMILES Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1O)oc1c2cc(c(c1)O)O

InChI 1/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3

InChI_3D 1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3

AuxInfo 1/0/N:22,21,1,2,3,4,5,6,20,19,9,13,7,14,15,11,10,8,17,12,18,16,24,23,26,27,28,29,31,30,25/E:(3,4)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s9;d6s7;d8;s3d4;s5;s6d14;s8;d10s12;s10d16;;;s19;s20;d19;d20;s11s12;s13;s14;s15;s17;s16s19;s18s20;s1;s2;s3;s4;s5;s6;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/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;2.8043,-3.0523,0;-.0633,-2.6508,0;3.1102,-4.0044,0;-.7367,-3.3901,0;3.4759,-2.3114,0;.9137,-2.8643,0;2.4666,1.122,0;-3.9176,.8579,0;5.2851,-1.7356,0;5.9234,.1734,0;.3754,1.6952,0;1.8269,-2.8411,0;-.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;3.5862,-3.8514,0;2.6342,-4.1573,0;3.2631,-4.4804,0;-.367,-3.7268,0;-1.1063,-3.0534,0;-1.0733,-3.7598,0;-4.2544,.4884,0;5.7752,-1.6362,0;6.0821,.6476,0;.7123,2.0647,0;

Duplicates ChEBI179155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.sdf

Formula	C₂₂H₁₆O₉
MW	424.36
InChIKey	YJCDGKMVAYETOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.926
PSA	146.66
MR	110.246
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.80379
PM7_Total_Energy_ev	-5574.59083
PM7_Electronic_Energy_ev	-44994.00723
PM7_Dipole_Debye	1.83646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	392.42
PM7_COSMO_Volue_cubic_ang	469.12
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	3.203137213589676
OPENEYE_Name	[2-acetoxy-4,7,8-trihydroxy-3-(4-hydroxyphenyl)dibenzofuran-1-yl] acetate
SMILES	c1cc(ccc1c2c(c3c(c4cc(c(cc4o3)O)O)c(c2OC(=O)C)OC(=O)C)O)O
Canonical_SMILES	Oc1ccc(cc1)c1c(OC(=O)C)c(OC(=O)C)c2c(c1O)oc1c2cc(c(c1)O)O
InChI	1/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
InChI_3D	1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3
AuxInfo	1/0/N:22,21,1,2,3,4,5,6,20,19,9,13,7,14,15,11,10,8,17,12,18,16,24,23,26,27,28,29,31,30,25/E:(3,4)(5,6)/rA:47nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s7;s1d2;s9;d6s7;d8;s3d4;s5;s6d14;s8;d10s12;s10d16;;;s19;s20;d19;d20;s11s12;s13;s14;s15;s17;s16s19;s18s20;s1;s2;s3;s4;s5;s6;s21;s21;s21;s22;s22;s22;s26;s27;s28;s29;/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;2.8043,-3.0523,0;-.0633,-2.6508,0;3.1102,-4.0044,0;-.7367,-3.3901,0;3.4759,-2.3114,0;.9137,-2.8643,0;2.4666,1.122,0;-3.9176,.8579,0;5.2851,-1.7356,0;5.9234,.1734,0;.3754,1.6952,0;1.8269,-2.8411,0;-.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;3.5862,-3.8514,0;2.6342,-4.1573,0;3.2631,-4.4804,0;-.367,-3.7268,0;-1.1063,-3.0534,0;-1.0733,-3.7598,0;-4.2544,.4884,0;5.7752,-1.6362,0;6.0821,.6476,0;.7123,2.0647,0;
Duplicates	ChEBI179155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179155.sdf