CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5511_t1 (2319)

Formula C₂₈H₂₂O₆

MW 454.48

InChIKey JQLGEHCTOBTCCU-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 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.62

logP 5.368

PSA 121.38

MR 130.742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.90199

PM7_Total_Energy_ev -5501.37809

PM7_Electronic_Energy_ev -47702.88208

PM7_Dipole_Debye 1.49216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 446.67

PM7_COSMO_Volue_cubic_ang 529.14

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 3.3894652254249817

OPENEYE_Name (6~{S},7~{S})-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]octa-1,3,5(8)-triene-2,8-diol

SMILES c1cc(ccc1C=Cc2cc(c3c(c2C(C3c4ccc(cc4)O)c5cc(cc(c5)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1[C@H](c1cc(O)cc(c1)O)[C@H]2c1ccc(cc1)O)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/h1-14,24-25,29-34H

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/h1-14,24-25,29-34H/b4-1+/t24-,25-/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;s20d22s26;d21s22s25;s21;s22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s29;s30;s31;s32;s33;s34;/rC:2.5,-2.5952,0;.9975,-3.4627,0;-3.6515,1.7559,0;-1.9671,2.1718,0;3.0026,-3.4657,0;1.5001,-4.3332,0;-3.8924,2.7318,0;-2.208,3.1477,0;-3.6647,-1.7367,0;-1.9839,-2.1677,0;-3.1975,-3.4077,0;1.5,-2.5981,0;-2.6901,1.4809,0;-2.7024,-1.4646,0;2.5052,-4.3391,0;-3.1719,3.4327,0;-3.9159,-2.7046,0;-2.2278,-3.1428,0;;-.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;.8438,-.1128,0;3.0052,-5.2052,0;-3.4116,4.4035,0;-4.8793,-2.9725,0;-1.5131,-3.8422,0;2.7494,-2.1618,0;.4975,-3.4619,0;-4.0115,1.4089,0;-1.487,2.0321,0;3.5026,-3.4642,0;1.2488,-4.7655,0;-4.3732,2.8694,0;-1.8465,3.4931,0;-4.022,-1.3869,0;-1.5028,-2.0317,0;-3.3231,-3.8917,0;.5,-.0007,0;1.25,-1.299,0;-.25,-2.165,0;-2.9469,.4509,0;-2.9514,-.4321,0;-.2482,2.1703,0;1.1076,.3119,0;3.5052,-5.2052,0;-3.8919,4.5424,0;-5.0042,-3.4566,0;-1.0316,-3.7076,0;

Duplicates ChEBI5511_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.sdf

Formula	C₂₈H₂₂O₆
MW	454.48
InChIKey	JQLGEHCTOBTCCU-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	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.62
logP	5.368
PSA	121.38
MR	130.742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.90199
PM7_Total_Energy_ev	-5501.37809
PM7_Electronic_Energy_ev	-47702.88208
PM7_Dipole_Debye	1.49216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	446.67
PM7_COSMO_Volue_cubic_ang	529.14
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	3.3894652254249817
OPENEYE_Name	(6~{S},7~{S})-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]bicyclo[3.2.1]octa-1,3,5(8)-triene-2,8-diol
SMILES	c1cc(ccc1C=Cc2cc(c3c(c2C(C3c4ccc(cc4)O)c5cc(cc(c5)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1[C@H](c1cc(O)cc(c1)O)[C@H]2c1ccc(cc1)O)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/h1-14,24-25,29-34H
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/h1-14,24-25,29-34H/b4-1+/t24-,25-/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;s20d22s26;d21s22s25;s21;s22;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s24;s25;s26;s29;s30;s31;s32;s33;s34;/rC:2.5,-2.5952,0;.9975,-3.4627,0;-3.6515,1.7559,0;-1.9671,2.1718,0;3.0026,-3.4657,0;1.5001,-4.3332,0;-3.8924,2.7318,0;-2.208,3.1477,0;-3.6647,-1.7367,0;-1.9839,-2.1677,0;-3.1975,-3.4077,0;1.5,-2.5981,0;-2.6901,1.4809,0;-2.7024,-1.4646,0;2.5052,-4.3391,0;-3.1719,3.4327,0;-3.9159,-2.7046,0;-2.2278,-3.1428,0;;-.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;.8438,-.1128,0;3.0052,-5.2052,0;-3.4116,4.4035,0;-4.8793,-2.9725,0;-1.5131,-3.8422,0;2.7494,-2.1618,0;.4975,-3.4619,0;-4.0115,1.4089,0;-1.487,2.0321,0;3.5026,-3.4642,0;1.2488,-4.7655,0;-4.3732,2.8694,0;-1.8465,3.4931,0;-4.022,-1.3869,0;-1.5028,-2.0317,0;-3.3231,-3.8917,0;.5,-.0007,0;1.25,-1.299,0;-.25,-2.165,0;-2.9469,.4509,0;-2.9514,-.4321,0;-.2482,2.1703,0;1.1076,.3119,0;3.5052,-5.2052,0;-3.8919,4.5424,0;-5.0042,-3.4566,0;-1.0316,-3.7076,0;
Duplicates	ChEBI5511_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5511_t1.sdf