CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3737 (1473)

Formula C₂₈H₂₈O₁₁

MW 540.52

InChIKey FCOQWUOWHWHTJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.38

logP 3.0491

PSA 120.37

MR 135.392

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.40241

PM7_Total_Energy_ev -7061.99299

PM7_Electronic_Energy_ev -67977.89117

PM7_Dipole_Debye 7.68746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 484.61

PM7_COSMO_Volue_cubic_ang 601.51

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 3.4081400945280254

OPENEYE_Name 9-(1,3-benzodioxol-5-yl)-4-[(2~{S},3~{R},4~{R},5~{R})-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3~{H}-benzo[f]isobenzofuran-1-one

SMILES c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)OC6C(C(C(CO6)OC)OC)O)OC)OC)OCO2

Canonical_SMILES CO[C@H]1[C@H](OC)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2

InChI 1/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3

InChI_3D 1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1

AuxInfo 1/0/N:25,26,27,28,1,2,5,3,4,18,19,20,8,6,7,11,12,14,15,13,21,9,10,23,16,22,17,24,34,29,36,37,38,39,32,33,30,31,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;s19;s21;s22;s23;;;;;d17;s12s20;s13s20;s17s18;s19s24;s23;s16s24;s14s25;s15s26;s21s27;s22s28;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;3.1673,5.473,0;1.384,-5.3421,0;4.1577,5.645,0;4.7963,4.8754,0;4.4546,3.9356,0;3.4642,3.7636,0;-.8639,-1.5012,0;-1.732,1.0007,0;6.5455,7.0092,0;7.1756,3.4965,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;2.8155,4.5314,0;5.4393,3.7613,0;2.5988,3.2624,0;-.8653,-.5012,0;-.8675,1.5032,0;5.6772,6.5131,0;6.3104,3.9979,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;3.1696,5.973,0;2.6755,5.563,0;1.4866,-5.8314,0;.9081,-5.4952,0;3.9884,6.1154,0;5.119,5.2573,0;4.4538,3.4356,0;3.6349,3.2936,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;6.2974,7.4433,0;6.7935,6.5751,0;6.9796,7.2572,0;6.9249,3.0639,0;7.4263,3.9291,0;7.6082,3.2458,0;5.61,3.2913,0;

Duplicates ChEBI3737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.sdf

Formula	C₂₈H₂₈O₁₁
MW	540.52
InChIKey	FCOQWUOWHWHTJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.38
logP	3.0491
PSA	120.37
MR	135.392
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.40241
PM7_Total_Energy_ev	-7061.99299
PM7_Electronic_Energy_ev	-67977.89117
PM7_Dipole_Debye	7.68746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	484.61
PM7_COSMO_Volue_cubic_ang	601.51
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	3.4081400945280254
OPENEYE_Name	9-(1,3-benzodioxol-5-yl)-4-[(2~{S},3~{R},4~{R},5~{R})-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3~{H}-benzo[f]isobenzofuran-1-one
SMILES	c1cc2c(cc1c3c4cc(c(cc4c(c5c3C(=O)OC5)OC6C(C(C(CO6)OC)OC)O)OC)OC)OCO2
Canonical_SMILES	CO[C@H]1[C@H](OC)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2
InChI	1/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3
InChI_3D	1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1
AuxInfo	1/0/N:25,26,27,28,1,2,5,3,4,18,19,20,8,6,7,11,12,14,15,13,21,9,10,23,16,22,17,24,34,29,36,37,38,39,32,33,30,31,35/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s6s8;d9;s10;s2;s5d12;s3;s4d14;s7d11;s10;s11;;;s19;s21;s22;s23;;;;;d17;s12s20;s13s20;s17s18;s19s24;s23;s16s24;s14s25;s15s26;s21s27;s22s28;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s34;/rC:3.4706,-2.7543,0;3.4736,-3.76,0;.8679,-.4978,0;.8679,1.5135,0;1.7344,-2.7491,0;1.7371,0,0;1.7357,1.0057,0;2.6011,-2.2489,0;2.6037,-.4989,0;3.4722,-.0024,0;3.4726,1.0054,0;2.5983,-4.2552,0;1.7275,-3.7491,0;;0,1.0057,0;2.6012,1.5124,0;4.4307,-.3142,0;4.4313,1.3165,0;3.1673,5.473,0;1.384,-5.3421,0;4.1577,5.645,0;4.7963,4.8754,0;4.4546,3.9356,0;3.4642,3.7636,0;-.8639,-1.5012,0;-1.732,1.0007,0;6.5455,7.0092,0;7.1756,3.4965,0;4.7394,-1.2654,0;2.3858,-5.2396,0;.9771,-4.4208,0;5.0234,.501,0;2.8155,4.5314,0;5.4393,3.7613,0;2.5988,3.2624,0;-.8653,-.5012,0;-.8675,1.5032,0;5.6772,6.5131,0;6.3104,3.9979,0;3.9036,-2.5043,0;3.9058,-4.0113,0;.8677,-.9978,0;.8679,2.0135,0;1.3023,-2.4976,0;4.2281,1.7733,0;4.8644,1.5664,0;3.1696,5.973,0;2.6755,5.563,0;1.4866,-5.8314,0;.9081,-5.4952,0;3.9884,6.1154,0;5.119,5.2573,0;4.4538,3.4356,0;3.6349,3.2936,0;-.3639,-1.5005,0;-.8632,-2.0012,0;-1.3639,-1.5019,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;6.2974,7.4433,0;6.7935,6.5751,0;6.9796,7.2572,0;6.9249,3.0639,0;7.4263,3.9291,0;7.6082,3.2458,0;5.61,3.2913,0;
Duplicates	ChEBI3737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3737.sdf