CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180720 (96509)

Formula C₂₈H₂₀O₆

MW 452.46

InChIKey MTRJOEZPTJRJOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 6.4652

PSA 114.29

MR 132.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.98333

PM7_Total_Energy_ev -5479.46894

PM7_Electronic_Energy_ev -47447.1507

PM7_Dipole_Debye 2.40465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 430

PM7_COSMO_Volue_cubic_ang 520.58

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.9173688073394497

OPENEYE_Name 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(~{Z})-2-(4-hydroxyphenyl)vinyl]benzofuran-3-yl]benzene-1,3-diol

SMILES c1cc(ccc1c2c(c3c(cc(cc3o2)O)C=Cc4ccc(cc4)O)c5cc(cc(c5)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=Cc1cc(O)cc2c1c(c1cc(O)cc(c1)O)c(o2)c1ccc(cc1)O

InChI 1/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H

InChI_3D 1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1-

AuxInfo 1/0/N:27,3,4,28,1,2,7,8,5,6,11,9,10,13,12,18,15,19,16,22,21,23,24,25,20,14,17,26,31,30,32,33,34,29/E:(2,3)(5,6)(7,8)(9,10)(12,13)(22,23)(31,32)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;s1d2;d9s10;s14s16;s3d4;d11s14;s12d14;s5d6;s7d8;s9d13;d10s13;s11d12;s15d17;s18;s19w27;s20s26;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s30;s31;s32;s33;s34;/rC:4.7832,1.3699,0;4.7834,-.3651,0;-.8675,-4.2444,0;.8675,-4.2453,0;5.7884,1.3699,0;5.7886,-.3651,0;-.868,-5.2496,0;.867,-5.2505,0;2.5664,-2.721,0;4.2174,-2.1873,0;;.868,1.5138,0;3.8541,-3.8839,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;.0003,-3.7473,0;.868,-.4978,0;1.736,1.0058,0;6.2962,.5025,0;-.0008,-5.7577,0;2.8712,-3.6734,0;4.5322,-3.1419,0;0,1.0058,0;3.2858,.5023,0;.0012,-1.9973,0;.8675,-1.4978,0;2.6938,1.3169,0;7.2962,.5025,0;-.0013,-6.7577,0;2.1999,-4.4146,0;5.5101,-3.3513,0;-.8675,1.5032,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3,-3.9935,0;1.3003,-3.9949,0;6.0371,1.8037,0;6.0373,-.7988,0;-1.3019,-5.4981,0;1.3006,-5.4994,0;2.0775,-2.6163,0;4.5514,-1.8153,0;-.4327,-.2506,0;.868,2.0138,0;4.0065,-4.3601,0;-.4317,-1.7471,0;1.3004,-1.748,0;7.5462,.9356,0;-.4344,-7.0075,0;2.353,-4.8906,0;5.8452,-2.9802,0;-1.2998,1.252,0;

Duplicates ChEBI180720

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.sdf

Formula	C₂₈H₂₀O₆
MW	452.46
InChIKey	MTRJOEZPTJRJOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	6.4652
PSA	114.29
MR	132.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.98333
PM7_Total_Energy_ev	-5479.46894
PM7_Electronic_Energy_ev	-47447.1507
PM7_Dipole_Debye	2.40465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	430
PM7_COSMO_Volue_cubic_ang	520.58
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.9173688073394497
OPENEYE_Name	5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(~{Z})-2-(4-hydroxyphenyl)vinyl]benzofuran-3-yl]benzene-1,3-diol
SMILES	c1cc(ccc1c2c(c3c(cc(cc3o2)O)C=Cc4ccc(cc4)O)c5cc(cc(c5)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=Cc1cc(O)cc2c1c(c1cc(O)cc(c1)O)c(o2)c1ccc(cc1)O
InChI	1/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H
InChI_3D	1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1-
AuxInfo	1/0/N:27,3,4,28,1,2,7,8,5,6,11,9,10,13,12,18,15,19,16,22,21,23,24,25,20,14,17,26,31,30,32,33,34,29/E:(2,3)(5,6)(7,8)(9,10)(12,13)(22,23)(31,32)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;s1d2;d9s10;s14s16;s3d4;d11s14;s12d14;s5d6;s7d8;s9d13;d10s13;s11d12;s15d17;s18;s19w27;s20s26;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s28;s30;s31;s32;s33;s34;/rC:4.7832,1.3699,0;4.7834,-.3651,0;-.8675,-4.2444,0;.8675,-4.2453,0;5.7884,1.3699,0;5.7886,-.3651,0;-.868,-5.2496,0;.867,-5.2505,0;2.5664,-2.721,0;4.2174,-2.1873,0;;.868,1.5138,0;3.8541,-3.8839,0;1.736,-.0012,0;4.2858,.5024,0;3.2345,-1.9769,0;2.6938,-.3125,0;.0003,-3.7473,0;.868,-.4978,0;1.736,1.0058,0;6.2962,.5025,0;-.0008,-5.7577,0;2.8712,-3.6734,0;4.5322,-3.1419,0;0,1.0058,0;3.2858,.5023,0;.0012,-1.9973,0;.8675,-1.4978,0;2.6938,1.3169,0;7.2962,.5025,0;-.0013,-6.7577,0;2.1999,-4.4146,0;5.5101,-3.3513,0;-.8675,1.5032,0;4.5326,1.8025,0;4.5327,-.7978,0;-1.3,-3.9935,0;1.3003,-3.9949,0;6.0371,1.8037,0;6.0373,-.7988,0;-1.3019,-5.4981,0;1.3006,-5.4994,0;2.0775,-2.6163,0;4.5514,-1.8153,0;-.4327,-.2506,0;.868,2.0138,0;4.0065,-4.3601,0;-.4317,-1.7471,0;1.3004,-1.748,0;7.5462,.9356,0;-.4344,-7.0075,0;2.353,-4.8906,0;5.8452,-2.9802,0;-1.2998,1.252,0;
Duplicates	ChEBI180720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180720.sdf