CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192045_s0 (105737)

Formula C₂₅H₁₈O₈

MW 446.41

InChIKey FDAUNCGQMWQKOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 5.0072

PSA 122.5

MR 122.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.51798

PM7_Total_Energy_ev -5672.86794

PM7_Electronic_Energy_ev -45646.43304

PM7_Dipole_Debye 9.28838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -1.696

PM7_COSMO_Area_square_ang 430.75

PM7_COSMO_Volue_cubic_ang 482.56

PM7_Electron_Affinity_ev 1.696

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 3.8468015330358427

OPENEYE_Name 4-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-one

SMILES c1cc(ccc1c2cc3c4c(o2)cc(=O)cc4oc(c3O)c5cc(c(c(c5)OC)O)OC)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(=O)cc3c2c(c1O)cc(o3)c1ccc(cc1)O

InChI 1/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11,26,28-29H,1-2H3

InChI_3D 1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11,26,28-29H,1-2H3

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,14,15,13,7,8,9,23,18,16,20,21,10,11,19,22,12,17,29,26,31,30,32,33,27,28/E:(1,2)(3,4)(5,6)(7,8)(20,21)(30,31)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;;s7d13;s8;s13;d18;d14s19;d15s19;d17s18;s14s15;;;d23;s16s20;s17s21;s9;s12;s22;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s24;s24;s24;s25;s25;s25;s29;s30;s31;/rC:-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;4.3351,-1.5123,0;5.2111,-.0147,0;-.8653,-.5013,0;4.3437,-.5123,0;-2.6049,-1.509,0;5.2028,-2.0198,0;6.0788,-.5222,0;6.079,-1.5273,0;.8707,-.4993,0;.8761,2.5245,0;2.6262,2.5061,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;1.7576,3.0193,0;4.3239,-3.5123,0;7.8108,-.5269,0;1.7687,4.0192,0;0,1.0089,0;3.4848,1.0014,0;-3.4702,-2.0103,0;6.9422,-2.0322,0;2.5983,-1.5053,0;5.1942,-3.0198,0;6.9462,-.0245,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.9003,-1.7592,0;5.2132,.4853,0;.8712,-.9993,0;.4453,2.7783,0;3.0621,2.7511,0;4.0776,-3.0771,0;4.5702,-3.9474,0;3.8887,-3.7586,0;7.5597,-.9592,0;8.062,-.0945,0;8.2432,-.778,0;-3.4694,-2.5103,0;6.9394,-2.5322,0;2.1639,-1.7528,0;

Duplicates ChEBI192045_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.sdf

Formula	C₂₅H₁₈O₈
MW	446.41
InChIKey	FDAUNCGQMWQKOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	5.0072
PSA	122.5
MR	122.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.51798
PM7_Total_Energy_ev	-5672.86794
PM7_Electronic_Energy_ev	-45646.43304
PM7_Dipole_Debye	9.28838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-1.696
PM7_COSMO_Area_square_ang	430.75
PM7_COSMO_Volue_cubic_ang	482.56
PM7_Electron_Affinity_ev	1.696
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	3.8468015330358427
OPENEYE_Name	4-hydroxy-3-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-one
SMILES	c1cc(ccc1c2cc3c4c(o2)cc(=O)cc4oc(c3O)c5cc(c(c(c5)OC)O)OC)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(=O)cc3c2c(c1O)cc(o3)c1ccc(cc1)O
InChI	1/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11,26,28-29H,1-2H3
InChI_3D	1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11,26,28-29H,1-2H3
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,14,15,13,7,8,9,23,18,16,20,21,10,11,19,22,12,17,29,26,31,30,32,33,27,28/E:(1,2)(3,4)(5,6)(7,8)(20,21)(30,31)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;;;;s7d13;s8;s13;d18;d14s19;d15s19;d17s18;s14s15;;;d23;s16s20;s17s21;s9;s12;s22;s10s24;s11s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s24;s24;s24;s25;s25;s25;s29;s30;s31;/rC:-.8609,-1.5013,0;-1.7306,0,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;4.3351,-1.5123,0;5.2111,-.0147,0;-.8653,-.5013,0;4.3437,-.5123,0;-2.6049,-1.509,0;5.2028,-2.0198,0;6.0788,-.5222,0;6.079,-1.5273,0;.8707,-.4993,0;.8761,2.5245,0;2.6262,2.5061,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;2.6039,-.5053,0;1.7576,3.0193,0;4.3239,-3.5123,0;7.8108,-.5269,0;1.7687,4.0192,0;0,1.0089,0;3.4848,1.0014,0;-3.4702,-2.0103,0;6.9422,-2.0322,0;2.5983,-1.5053,0;5.1942,-3.0198,0;6.9462,-.0245,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;3.9003,-1.7592,0;5.2132,.4853,0;.8712,-.9993,0;.4453,2.7783,0;3.0621,2.7511,0;4.0776,-3.0771,0;4.5702,-3.9474,0;3.8887,-3.7586,0;7.5597,-.9592,0;8.062,-.0945,0;8.2432,-.778,0;-3.4694,-2.5103,0;6.9394,-2.5322,0;2.1639,-1.7528,0;
Duplicates	ChEBI192045_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192045_s0.sdf