CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7018 (3195)

Formula C₃₄H₂₈O₉

MW 580.59

InChIKey WTGKDESIYCVAOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.9

logP 6.7555

PSA 171.82

MR 161.233

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.1917

PM7_Total_Energy_ev -7210.64613

PM7_Electronic_Energy_ev -72188.78104

PM7_Dipole_Debye 5.77899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 520.1

PM7_COSMO_Volue_cubic_ang 655.22

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.765765316718588

OPENEYE_Name [(1~{S},2~{R},6~{R})-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone

SMILES c1cc(cc2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)c5ccc(cc5O)O)c6ccc(cc6O)O)C)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C

InChI 1/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3

InChI_3D 1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1

AuxInfo 1/0/N:34,1,4,6,5,3,2,30,27,8,9,7,12,11,10,28,13,14,21,20,19,16,15,32,31,25,24,22,23,26,18,33,17,29,39,38,37,43,42,40,41,35,36/E:(10,11)(28,29)(40,41)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;s3;;s10d13;s4d10;s5d11;s6d12;s8d17;d9s17;s11d15;s12d16;d7s14;;d27;s15;s28;s17s27;s16s30;s29s31s32;s28;d29;s18s26;s19;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s30;s30;s31;s32;s33;s34;s34;s34;s37;s38;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;9.6024,-2.2379,0;11.567,2.3804,0;;10.0987,-3.1061,0;12.5069,2.7221,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;8.5948,-3.9715,0;13.1044,1.0931,0;1.736,-.0012,0;4.2858,.5024,0;8.5972,-2.2365,0;11.395,1.3901,0;6.291,.5026,0;1.736,1.0058,0;0,1.0058,0;9.6,-3.9729,0;13.2764,2.0835,0;5.7871,-.3672,0;5.7947,1.3767,0;8.0883,-3.1033,0;12.1628,.7414,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;8.101,-1.3683,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;8.4669,3.1093,0;7.101,-1.364,0;2.6938,1.3169,0;-.8675,1.5032,0;10.1001,-4.8389,0;14.2148,2.4293,0;6.2847,-1.2347,0;6.296,2.242,0;7.0883,-3.1019,0;11.9917,-.2439,0;.8677,-.9978,0;9.8537,-1.8056,0;11.1837,2.7014,0;-.4327,-.2506,0;10.5987,-3.1068,0;12.5925,3.2148,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;8.3455,-4.4049,0;13.4892,.7739,0;7.3996,1.6581,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.001,.3596,0;9.3655,-.1781,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;-1.2998,1.252,0;9.8501,-5.2719,0;14.5991,2.1094,0;6.0334,-1.667,0;6.0466,2.6754,0;6.8377,-3.5346,0;12.3755,-.5643,0;

Duplicates ChEBI7018

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.sdf

Formula	C₃₄H₂₈O₉
MW	580.59
InChIKey	WTGKDESIYCVAOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.9
logP	6.7555
PSA	171.82
MR	161.233
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.1917
PM7_Total_Energy_ev	-7210.64613
PM7_Electronic_Energy_ev	-72188.78104
PM7_Dipole_Debye	5.77899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	520.1
PM7_COSMO_Volue_cubic_ang	655.22
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.765765316718588
OPENEYE_Name	[(1~{S},2~{R},6~{R})-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
SMILES	c1cc(cc2c1cc(o2)c3cc(c(c(c3)O)C4C=C(CC(C4C(=O)c5ccc(cc5O)O)c6ccc(cc6O)O)C)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C
InChI	1/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3
InChI_3D	1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
AuxInfo	1/0/N:34,1,4,6,5,3,2,30,27,8,9,7,12,11,10,28,13,14,21,20,19,16,15,32,31,25,24,22,23,26,18,33,17,29,39,38,37,43,42,40,41,35,36/E:(10,11)(28,29)(40,41)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;;;;s1s7;d8s9;s2;s3;;s10d13;s4d10;s5d11;s6d12;s8d17;d9s17;s11d15;s12d16;d7s14;;d27;s15;s28;s17s27;s16s30;s29s31s32;s28;d29;s18s26;s19;s20;s21;s22;s23;s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s30;s30;s31;s32;s33;s34;s34;s34;s37;s38;s39;s40;s41;s42;s43;/rC:.868,-.4978,0;9.6024,-2.2379,0;11.567,2.3804,0;;10.0987,-3.1061,0;12.5069,2.7221,0;2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;.868,1.5138,0;8.5948,-3.9715,0;13.1044,1.0931,0;1.736,-.0012,0;4.2858,.5024,0;8.5972,-2.2365,0;11.395,1.3901,0;6.291,.5026,0;1.736,1.0058,0;0,1.0058,0;9.6,-3.9729,0;13.2764,2.0835,0;5.7871,-.3672,0;5.7947,1.3767,0;8.0883,-3.1033,0;12.1628,.7414,0;3.2858,.5023,0;7.8687,1.4853,0;8.6382,2.1241,0;8.101,-1.3683,0;9.5781,1.7826,0;8.0409,.495,0;9.7503,.7922,0;8.9826,.1434,0;8.4669,3.1093,0;7.101,-1.364,0;2.6938,1.3169,0;-.8675,1.5032,0;10.1001,-4.8389,0;14.2148,2.4293,0;6.2847,-1.2347,0;6.296,2.242,0;7.0883,-3.1019,0;11.9917,-.2439,0;.8677,-.9978,0;9.8537,-1.8056,0;11.1837,2.7014,0;-.4327,-.2506,0;10.5987,-3.1068,0;12.5925,3.2148,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;.868,2.0138,0;8.3455,-4.4049,0;13.4892,.7739,0;7.3996,1.6581,0;10.0781,1.7818,0;9.6651,2.2749,0;7.951,.0031,0;10.001,.3596,0;9.3655,-.1781,0;8.9595,3.195,0;7.9743,3.0237,0;8.3812,3.6019,0;-1.2998,1.252,0;9.8501,-5.2719,0;14.5991,2.1094,0;6.0334,-1.667,0;6.0466,2.6754,0;6.8377,-3.5346,0;12.3755,-.5643,0;
Duplicates	ChEBI7018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7018.sdf