CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5721 (2456)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey WTDHMFBJQJSTMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.51

logP 5.5537

PSA 170.8

MR 146.029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.95237

PM7_Total_Energy_ev -6879.1124

PM7_Electronic_Energy_ev -57491.05103

PM7_Dipole_Debye 8.25208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 499.64

PM7_COSMO_Volue_cubic_ang 570.12

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.4941038565629228

OPENEYE_Name 6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)Oc4ccc(cc4)c5cc(=O)c6c(o5)cc(cc6O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O

InChI 1/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

InChI_3D 1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,9,25,26,10,12,13,18,20,19,22,29,30,21,28,27,16,17,14,15,23,24,35,36,38,31,32,37,39,40,33,34/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;d9s14;d10s15;s5d6;s7d8;s9d11;s10;s11d14;d15;d21s23;;;s12d26;s13d25;s14s25;s15s26;d29;d30;s16s28;s17s27;s18;s20;s21;s22;s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s35;s36;s37;s38;s39;/rC:7.6326,9.3866,0;9.3676,9.376,0;4.344,2.5014,0;5.208,.9968,0;7.6387,10.3918,0;9.3737,10.3812,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;6.7366,5.8859,0;;8.497,8.8839,0;4.3446,1.5014,0;1.736,-.0012,0;8.4826,5.8735,0;1.7374,1.0057,0;7.6132,6.3814,0;8.5093,10.8942,0;6.088,2.5025,0;0,1.0057,0;6.7389,4.8801,0;.868,-.4978,0;8.4749,4.8735,0;7.6079,4.374,0;3.4761,-.0036,0;9.3604,7.376,0;8.4909,7.8839,0;3.4774,1.0034,0;2.6026,-.5032,0;9.3525,6.3697,0;2.5998,-1.5032,0;10.2153,5.8641,0;2.6052,1.5109,0;7.6134,7.3856,0;8.5154,11.8942,0;-.8675,1.5031,0;5.8724,4.3808,0;.8675,-1.4978,0;9.3388,4.3698,0;7.6056,3.374,0;7.1984,9.1387,0;9.7987,9.1228,0;3.9112,2.7518,0;5.2061,.4968,0;7.2065,10.6432,0;9.809,10.6273,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;6.3045,6.1374,0;-.4327,-.2506,0;3.9084,-.2548,0;9.7951,7.6232,0;8.084,12.1468,0;-1.2998,1.2518,0;5.4396,4.6311,0;1.3004,-1.748,0;9.7729,4.6179,0;

Duplicates ChEBI5721

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	WTDHMFBJQJSTMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.51
logP	5.5537
PSA	170.8
MR	146.029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.95237
PM7_Total_Energy_ev	-6879.1124
PM7_Electronic_Energy_ev	-57491.05103
PM7_Dipole_Debye	8.25208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	499.64
PM7_COSMO_Volue_cubic_ang	570.12
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.4941038565629228
OPENEYE_Name	6-[4-(5,7-dihydroxy-4-oxo-chromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)Oc4ccc(cc4)c5cc(=O)c6c(o5)cc(cc6O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O
InChI	1/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H
InChI_3D	1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,9,25,26,10,12,13,18,20,19,22,29,30,21,28,27,16,17,14,15,23,24,35,36,38,31,32,37,39,40,33,34/E:(1,2)(3,4)(5,6)(7,8)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;;;d9s14;d10s15;s5d6;s7d8;s9d11;s10;s11d14;d15;d21s23;;;s12d26;s13d25;s14s25;s15s26;d29;d30;s16s28;s17s27;s18;s20;s21;s22;s23;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s35;s36;s37;s38;s39;/rC:7.6326,9.3866,0;9.3676,9.376,0;4.344,2.5014,0;5.208,.9968,0;7.6387,10.3918,0;9.3737,10.3812,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;6.7366,5.8859,0;;8.497,8.8839,0;4.3446,1.5014,0;1.736,-.0012,0;8.4826,5.8735,0;1.7374,1.0057,0;7.6132,6.3814,0;8.5093,10.8942,0;6.088,2.5025,0;0,1.0057,0;6.7389,4.8801,0;.868,-.4978,0;8.4749,4.8735,0;7.6079,4.374,0;3.4761,-.0036,0;9.3604,7.376,0;8.4909,7.8839,0;3.4774,1.0034,0;2.6026,-.5032,0;9.3525,6.3697,0;2.5998,-1.5032,0;10.2153,5.8641,0;2.6052,1.5109,0;7.6134,7.3856,0;8.5154,11.8942,0;-.8675,1.5031,0;5.8724,4.3808,0;.8675,-1.4978,0;9.3388,4.3698,0;7.6056,3.374,0;7.1984,9.1387,0;9.7987,9.1228,0;3.9112,2.7518,0;5.2061,.4968,0;7.2065,10.6432,0;9.809,10.6273,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;6.3045,6.1374,0;-.4327,-.2506,0;3.9084,-.2548,0;9.7951,7.6232,0;8.084,12.1468,0;-1.2998,1.2518,0;5.4396,4.6311,0;1.3004,-1.748,0;9.7729,4.6179,0;
Duplicates	ChEBI5721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5721.sdf