CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103046 (3158)

Formula C₂₈H₂₂O₇

MW 470.48

InChIKey LHUHHURKGTUZHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.33

logP 4.6591

PSA 130.61

MR 128.342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.04654

PM7_Total_Energy_ev -5802.25903

PM7_Electronic_Energy_ev -53933.88762

PM7_Dipole_Debye 2.75064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 419.25

PM7_COSMO_Volue_cubic_ang 527.96

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 2.459409436877647

OPENEYE_Name (1~{S},8~{S},9~{R},16~{S})-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,9,12-tetrol

SMILES c1cc(ccc1C2c3c(cc(cc3O)O)C4c5c(cc(cc5OC4c6ccc(cc6)O)O)C2O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc(c1[C@@H]([C@H](c3cc(c2)O)O)c1ccc(cc1)O)O

InChI 1/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H

InChI_3D 1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,20,21,23,22,15,16,24,19,25,18,17,26,28,27,30,31,33,32,34,35,29/E:(1,2)(3,4)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9;d10;s16;s15;s11d17;s5d6;s7d8;s10d11;s9d12;s12d18;s13s18;s15s17;s14s26;s16s25;s19s27;s20;s21;s22;s23;s24;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4073,-6.0622,0;-.6917,-6.3208,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5571,-7.0561,0;-.8415,-7.3147,0;.5633,-4.3782,0;-2.7109,-1.7054,0;-3.4857,-3.2546,0;1.9944,-3.4025,0;;-1.4753,-5.6995,0;0,-3.5519,0;-1.8166,-2.1528,0;-1.7568,-3.151,0;.4339,-2.651,0;-2.5913,-3.7019,0;0,2.0104,0;-1.775,-7.6875,0;-3.5455,-2.2563,0;1.5605,-4.3034,0;1.4311,-2.5762,0;0,-1.75,0;-.9749,-3.7745,0;-1.3263,-4.7107,0;-1.0734,-1.4836,0;-2.3253,-4.6658,0;0,3.0104,0;-1.924,-8.6763,0;-4.4399,-1.809,0;2.1238,-5.1297,0;1.865,-1.6753,0;-2.5044,-.4763,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7978,-5.7499,0;-.2265,-6.1374,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0231,-7.2374,0;-.4497,-7.6253,0;.3464,-4.8287,0;-2.7408,-1.2063,0;-3.903,-3.53,0;2.493,-3.3651,0;.4875,-1.6387,0;-.8637,-3.287,0;-.8424,-4.8365,0;-.8838,-1.021,0;-.433,3.2604,0;-2.3895,-8.859,0;-4.8572,-2.0845,0;2.6224,-5.0923,0;2.3636,-1.6379,0;-2.4596,.0217,0;

Duplicates CHEMBL103046;CHEMBL479711;CHEMBL4167783

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.sdf

Formula	C₂₈H₂₂O₇
MW	470.48
InChIKey	LHUHHURKGTUZHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.33
logP	4.6591
PSA	130.61
MR	128.342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.04654
PM7_Total_Energy_ev	-5802.25903
PM7_Electronic_Energy_ev	-53933.88762
PM7_Dipole_Debye	2.75064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	419.25
PM7_COSMO_Volue_cubic_ang	527.96
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	2.459409436877647
OPENEYE_Name	(1~{S},8~{S},9~{R},16~{S})-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,9,12-tetrol
SMILES	c1cc(ccc1C2c3c(cc(cc3O)O)C4c5c(cc(cc5OC4c6ccc(cc6)O)O)C2O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc(c1[C@@H]([C@H](c3cc(c2)O)O)c1ccc(cc1)O)O
InChI	1/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H
InChI_3D	1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,20,21,23,22,15,16,24,19,25,18,17,26,28,27,30,31,33,32,34,35,29/E:(1,2)(3,4)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;s1d2;s3d4;d9;d10;s16;s15;s11d17;s5d6;s7d8;s10d11;s9d12;s12d18;s13s18;s15s17;s14s26;s16s25;s19s27;s20;s21;s22;s23;s24;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s27;s28;s30;s31;s32;s33;s34;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-2.4073,-6.0622,0;-.6917,-6.3208,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5571,-7.0561,0;-.8415,-7.3147,0;.5633,-4.3782,0;-2.7109,-1.7054,0;-3.4857,-3.2546,0;1.9944,-3.4025,0;;-1.4753,-5.6995,0;0,-3.5519,0;-1.8166,-2.1528,0;-1.7568,-3.151,0;.4339,-2.651,0;-2.5913,-3.7019,0;0,2.0104,0;-1.775,-7.6875,0;-3.5455,-2.2563,0;1.5605,-4.3034,0;1.4311,-2.5762,0;0,-1.75,0;-.9749,-3.7745,0;-1.3263,-4.7107,0;-1.0734,-1.4836,0;-2.3253,-4.6658,0;0,3.0104,0;-1.924,-8.6763,0;-4.4399,-1.809,0;2.1238,-5.1297,0;1.865,-1.6753,0;-2.5044,-.4763,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7978,-5.7499,0;-.2265,-6.1374,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0231,-7.2374,0;-.4497,-7.6253,0;.3464,-4.8287,0;-2.7408,-1.2063,0;-3.903,-3.53,0;2.493,-3.3651,0;.4875,-1.6387,0;-.8637,-3.287,0;-.8424,-4.8365,0;-.8838,-1.021,0;-.433,3.2604,0;-2.3895,-8.859,0;-4.8572,-2.0845,0;2.6224,-5.0923,0;2.3636,-1.6379,0;-2.4596,.0217,0;
Duplicates	CHEMBL103046;CHEMBL479711;CHEMBL4167783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103046.sdf