CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5511_t0 (2318)

Formula C₂₈H₂₂O₆

MW 454.48

InChIKey SVSWTEAHRCVGAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 4.414

PSA 115.06

MR 127.753

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.34689

PM7_Total_Energy_ev -5506.49356

PM7_Electronic_Energy_ev -47586.24906

PM7_Dipole_Debye 4.2559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 449.45

PM7_COSMO_Volue_cubic_ang 530.26

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 3.2908346897564558

OPENEYE_Name (1~{S},5~{R},6~{R},7~{R})-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]oct-3-ene-2,8-dione

SMILES c1cc(ccc1C=CC2=CC(=O)C3C(=O)C2C(C3c4ccc(cc4)O)c5cc(cc(c5)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/C1=CC(=O)[C@H]2C(=O)[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H]2c1ccc(cc1)O

InChI 1/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H

InChI_3D 1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1

AuxInfo 1/0/N:23,1,2,24,3,4,5,6,7,8,9,10,19,11,12,13,20,14,15,16,17,18,21,25,26,27,28,22,31,32,33,34,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(21,22)(31,32)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s10;s5d6;s7d8;s9d11;d10s11;;d19;s19;;s12;s20w23;s13;s14s25;s20s22s26;s21s22s25;d21;d22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:2.5,-2.5952,0;.9975,-3.4627,0;-3.8313,2.4841,0;-2.1468,2.8999,0;3.0026,-3.4657,0;1.5001,-4.3332,0;-4.0722,3.46,0;-2.3878,3.8758,0;-3.8499,-2.4634,0;-2.1692,-2.8945,0;-3.3827,-4.1345,0;1.5,-2.5981,0;-2.8698,2.209,0;-2.8876,-2.1914,0;2.5052,-4.3391,0;-3.3517,4.1608,0;-4.1011,-3.4314,0;-2.4131,-3.8696,0;;-.5,-.866,0;-.5,.8716,0;-.9053,-.0567,0;1,-1.732,0;0,-1.732,0;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;.0012,1.7369,0;.0942,-.0888,0;3.0052,-5.2052,0;-3.5913,5.1317,0;-5.0646,-3.6992,0;-1.6984,-4.569,0;2.7494,-2.1618,0;.4975,-3.4619,0;-4.1912,2.1371,0;-1.6667,2.7603,0;3.5026,-3.4642,0;1.2488,-4.7655,0;-4.5529,3.5975,0;-2.0263,4.2212,0;-4.2073,-2.1137,0;-1.688,-2.7584,0;-3.5083,-4.6184,0;.5,-.0007,0;1.25,-1.299,0;-.25,-2.165,0;-2.9469,.4509,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;3.5052,-5.2052,0;-4.0716,5.2706,0;-5.1895,-4.1834,0;-1.2168,-4.4344,0;

Duplicates ChEBI5511_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.sdf

Formula	C₂₈H₂₂O₆
MW	454.48
InChIKey	SVSWTEAHRCVGAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	4.414
PSA	115.06
MR	127.753
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.34689
PM7_Total_Energy_ev	-5506.49356
PM7_Electronic_Energy_ev	-47586.24906
PM7_Dipole_Debye	4.2559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	449.45
PM7_COSMO_Volue_cubic_ang	530.26
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	3.2908346897564558
OPENEYE_Name	(1~{S},5~{R},6~{R},7~{R})-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]oct-3-ene-2,8-dione
SMILES	c1cc(ccc1C=CC2=CC(=O)C3C(=O)C2C(C3c4ccc(cc4)O)c5cc(cc(c5)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/C1=CC(=O)[C@H]2C(=O)[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H]2c1ccc(cc1)O
InChI	1/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H
InChI_3D	1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m1/s1
AuxInfo	1/0/N:23,1,2,24,3,4,5,6,7,8,9,10,19,11,12,13,20,14,15,16,17,18,21,25,26,27,28,22,31,32,33,34,29,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(21,22)(31,32)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;s1d2;s3d4;d9s10;s5d6;s7d8;s9d11;d10s11;;d19;s19;;s12;s20w23;s13;s14s25;s20s22s26;s21s22s25;d21;d22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s27;s28;s31;s32;s33;s34;/rC:2.5,-2.5952,0;.9975,-3.4627,0;-3.8313,2.4841,0;-2.1468,2.8999,0;3.0026,-3.4657,0;1.5001,-4.3332,0;-4.0722,3.46,0;-2.3878,3.8758,0;-3.8499,-2.4634,0;-2.1692,-2.8945,0;-3.3827,-4.1345,0;1.5,-2.5981,0;-2.8698,2.209,0;-2.8876,-2.1914,0;2.5052,-4.3391,0;-3.3517,4.1608,0;-4.1011,-3.4314,0;-2.4131,-3.8696,0;;-.5,-.866,0;-.5,.8716,0;-.9053,-.0567,0;1,-1.732,0;0,-1.732,0;-2.4504,.51,0;-2.4554,-.4956,0;-1.5056,-.866,0;-1.5056,.8716,0;.0012,1.7369,0;.0942,-.0888,0;3.0052,-5.2052,0;-3.5913,5.1317,0;-5.0646,-3.6992,0;-1.6984,-4.569,0;2.7494,-2.1618,0;.4975,-3.4619,0;-4.1912,2.1371,0;-1.6667,2.7603,0;3.5026,-3.4642,0;1.2488,-4.7655,0;-4.5529,3.5975,0;-2.0263,4.2212,0;-4.2073,-2.1137,0;-1.688,-2.7584,0;-3.5083,-4.6184,0;.5,-.0007,0;1.25,-1.299,0;-.25,-2.165,0;-2.9469,.4509,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-1.5965,1.3633,0;3.5052,-5.2052,0;-4.0716,5.2706,0;-5.1895,-4.1834,0;-1.2168,-4.4344,0;
Duplicates	ChEBI5511_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t0.sdf