CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185710 (100305)

Formula C₂₆H₂₈O₇

MW 452.5

InChIKey WKVKAWWZXXTJEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 5.3084

PSA 120.36

MR 129.944

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.45422

PM7_Total_Energy_ev -5637.54414

PM7_Electronic_Energy_ev -50888.36008

PM7_Dipole_Debye 3.42264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 449.32

PM7_COSMO_Volue_cubic_ang 542.37

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.01003550761102

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1ccc(c(c1)O)O

InChI 1/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3

InChI_3D 1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3

AuxInfo 1/0/N:22,23,20,21,24,17,16,1,26,25,2,3,19,18,4,7,6,9,10,5,12,11,14,13,8,15,29,30,32,31,27,33,28/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;s4;s5;d13s14;;;d16;d17;s18;s18;s19;s19;;s6s16;s7s17;d14;s8s13;s9;s10;s11;s12;s15s24;s1;s2;s3;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.3381,-1.5059,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;1.3002,3.764,0;-1.7299,-1.5025,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;

Duplicates ChEBI185710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.sdf

Formula	C₂₆H₂₈O₇
MW	452.5
InChIKey	WKVKAWWZXXTJEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	5.3084
PSA	120.36
MR	129.944
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.45422
PM7_Total_Energy_ev	-5637.54414
PM7_Electronic_Energy_ev	-50888.36008
PM7_Dipole_Debye	3.42264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	449.32
PM7_COSMO_Volue_cubic_ang	542.37
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.01003550761102
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1ccc(c(c1)O)O
InChI	1/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
InChI_3D	1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3
AuxInfo	1/0/N:22,23,20,21,24,17,16,1,26,25,2,3,19,18,4,7,6,9,10,5,12,11,14,13,8,15,29,30,32,31,27,33,28/E:(1,2)(3,4)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s2;s3d9;s5d7;d6s7;s4;s5;d13s14;;;d16;d17;s18;s18;s19;s19;;s6s16;s7s17;d14;s8s13;s9;s10;s11;s12;s15s24;s1;s2;s3;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-1.7306,-1.0025,0;.0011,4.0135,0;-2.5974,-.5038,0;-.8648,3.5132,0;.0007,5.0135,0;-3.4627,-1.005,0;-2.5988,.4962,0;4.3381,-1.5059,0;.8676,2.5138,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;1.3002,3.764,0;-1.7299,-1.5025,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-3.8953,-1.2556,0;-3.0988,.4955,0;-2.0988,.497,0;-2.5995,.9962,0;4.8381,-1.5072,0;3.8381,-1.5046,0;4.3368,-2.0059,0;.3676,2.5136,0;1.3676,2.514,0;-.6147,-.9339,0;-1.1159,-.0686,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;
Duplicates	ChEBI185710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185710.sdf