CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186212 (100761)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey KUGIAZMVBJNSTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.401

PSA 96.22

MR 126.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.8224

PM7_Total_Energy_ev -5342.4095

PM7_Electronic_Energy_ev -47364.91915

PM7_Dipole_Debye 5.62302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 439.3

PM7_COSMO_Volue_cubic_ang 537.44

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.6889685264214886

OPENEYE_Name (~{E})-3-(2,6-dihydroxyphenyl)-1-[7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one

SMILES c1cc(c(c(c1)O)C=CC(=O)c2c(c3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C)OC)O

Canonical_SMILES COc1c(C(=O)/C=C/c2c(O)cccc2O)c(O)c(c2c1C=CC(O2)(C)C)CC=C(C)C

InChI 1/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3

InChI_3D 1S/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3/b12-11+

AuxInfo 1/0/N:21,22,23,24,25,1,2,3,17,26,15,16,13,14,19,5,7,4,9,10,18,6,12,8,11,20,29,30,27,31,32,28/E:(1,2)(3,4)(7,8)(19,20)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s7;s2d5;d3s5;s4d6;s6d7;s4;d13;s5;w15;;s6s16;d17;s14;s19;s19;s20;s20;;s7s17;d18;s8s20;s9;s10;s12;s11s25;s1;s2;s3;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/rC:-1.7338,-5.0076,0;-2.5976,-4.5038,0;-.8625,-4.5064,0;1.736,-.0012,0;-1.7277,-3.0025,0;;.868,1.5138,0;1.7374,1.0057,0;-2.599,-3.5038,0;-.855,-3.5012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-3.465,-3.0037,0;.0117,-3.0025,0;-.8675,1.5031,0;.8671,-2.2478,0;-1.7352,-5.5076,0;-3.031,-4.7532,0;-.4306,-4.7583,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;1.3002,3.764,0;-.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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;.3676,2.5136,0;1.3676,2.514,0;-3.465,-2.5037,0;.4444,-3.2532,0;-1.2998,1.2518,0;

Duplicates ChEBI186212

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	KUGIAZMVBJNSTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.401
PSA	96.22
MR	126.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.8224
PM7_Total_Energy_ev	-5342.4095
PM7_Electronic_Energy_ev	-47364.91915
PM7_Dipole_Debye	5.62302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	439.3
PM7_COSMO_Volue_cubic_ang	537.44
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.6889685264214886
OPENEYE_Name	(~{E})-3-(2,6-dihydroxyphenyl)-1-[7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
SMILES	c1cc(c(c(c1)O)C=CC(=O)c2c(c3c(c(c2O)CC=C(C)C)OC(C=C3)(C)C)OC)O
Canonical_SMILES	COc1c(C(=O)/C=C/c2c(O)cccc2O)c(O)c(c2c1C=CC(O2)(C)C)CC=C(C)C
InChI	1/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3
InChI_3D	1S/C26H28O6/c1-15(2)9-10-17-23(30)22(21(29)12-11-16-19(27)7-6-8-20(16)28)25(31-5)18-13-14-26(3,4)32-24(17)18/h6-9,11-14,27-28,30H,10H2,1-5H3/b12-11+
AuxInfo	1/0/N:21,22,23,24,25,1,2,3,17,26,15,16,13,14,19,5,7,4,9,10,18,6,12,8,11,20,29,30,27,31,32,28/E:(1,2)(3,4)(7,8)(19,20)(27,28)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4s7;s2d5;d3s5;s4d6;s6d7;s4;d13;s5;w15;;s6s16;d17;s14;s19;s19;s20;s20;;s7s17;d18;s8s20;s9;s10;s12;s11s25;s1;s2;s3;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s31;/rC:-1.7338,-5.0076,0;-2.5976,-4.5038,0;-.8625,-4.5064,0;1.736,-.0012,0;-1.7277,-3.0025,0;;.868,1.5138,0;1.7374,1.0057,0;-2.599,-3.5038,0;-.855,-3.5012,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.7292,-2.0025,0;-.8639,-1.5013,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;1.7329,-2.7483,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-3.465,-3.0037,0;.0117,-3.0025,0;-.8675,1.5031,0;.8671,-2.2478,0;-1.7352,-5.5076,0;-3.031,-4.7532,0;-.4306,-4.7583,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.1625,-1.7531,0;-.4305,-1.7506,0;1.3002,3.764,0;-.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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;.3676,2.5136,0;1.3676,2.514,0;-3.465,-2.5037,0;.4444,-3.2532,0;-1.2998,1.2518,0;
Duplicates	ChEBI186212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186212.sdf