CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181529_s0 (97052)

Formula C₂₂H₂₈O₆

MW 388.46

InChIKey PICOUNAPKDEPCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.17

PSA 77.38

MR 108.938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.94261

PM7_Total_Energy_ev -4850.41582

PM7_Electronic_Energy_ev -43774.19169

PM7_Dipole_Debye 3.60595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 370.37

PM7_COSMO_Volue_cubic_ang 477.54

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.694

PM7_Global_Hardness_ev 4.347

PM7_Global_Softness_ev 0.23004370830457788

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.08675

PM7_Electrophilicity_ev 2.168502875546354

OPENEYE_Name (9~{S},10~{R})-3,4,15,16-tetramethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol

SMILES c1c2c(c(c(c1O)OC)OC)-c3c(cc(c(c3OC)OC)O)CC(C(C2)C)C

Canonical_SMILES COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)O)OC)C)cc(c1OC)O

InChI 1/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3

InChI_3D 1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+

AuxInfo 1/0/N:17,18,21,22,19,20,13,14,1,2,15,16,5,6,7,8,3,4,11,12,9,10,23,24,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;s5;s6;s13;s14s15;s15;s16;;;;;s7;s8;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,3.4641,0;2.3393,3.198,0;3.75,1.732,0;2.1228,6.073,0;1.5,-.866,0;-.2588,5.698,0;1.5,2.5981,0;1.4732,2.698,0;3.25,.866,0;2.1228,5.073,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;-3.0238,1.8231,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,3.2141,0;.75,3.8971,0;1.433,3.7141,0;2.0893,3.631,0;2.5893,2.765,0;2.7723,3.448,0;4.183,1.482,0;3.317,1.9821,0;4,2.1651,0;1.6228,6.073,0;2.6228,6.073,0;2.1228,6.573,0;1.25,-1.299,0;-.6918,5.948,0;

Duplicates ChEBI181529_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.sdf

Formula	C₂₂H₂₈O₆
MW	388.46
InChIKey	PICOUNAPKDEPCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.17
PSA	77.38
MR	108.938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.94261
PM7_Total_Energy_ev	-4850.41582
PM7_Electronic_Energy_ev	-43774.19169
PM7_Dipole_Debye	3.60595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	370.37
PM7_COSMO_Volue_cubic_ang	477.54
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.694
PM7_Global_Hardness_ev	4.347
PM7_Global_Softness_ev	0.23004370830457788
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.08675
PM7_Electrophilicity_ev	2.168502875546354
OPENEYE_Name	(9~{S},10~{R})-3,4,15,16-tetramethoxy-9,10-dimethyl-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
SMILES	c1c2c(c(c(c1O)OC)OC)-c3c(cc(c(c3OC)OC)O)CC(C(C2)C)C
Canonical_SMILES	COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)O)OC)C)cc(c1OC)O
InChI	1/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3
InChI_3D	1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+
AuxInfo	1/0/N:17,18,21,22,19,20,13,14,1,2,15,16,5,6,7,8,3,4,11,12,9,10,23,24,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;d1s3;d2s4;s1;s2;d3;d4;d7s9;d8s10;s5;s6;s13;s14s15;s15;s16;;;;;s7;s8;s9s19;s10s20;s11s21;s12s22;s1;s2;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;-1.1248,4.198,0;0,1.7321,0;-.2588,2.698,0;-.5,.866,0;-1.1248,3.198,0;1,0,0;-.2588,4.698,0;1,1.7321,0;.6072,3.198,0;1.5,.866,0;.6072,4.198,0;-1.4659,.6072,0;-2.0908,2.9392,0;-2.332,1.1072,0;-2.5908,2.0731,0;-2.7849,-.5832,0;-3.8282,3.3106,0;1,3.4641,0;2.3393,3.198,0;3.75,1.732,0;2.1228,6.073,0;1.5,-.866,0;-.2588,5.698,0;1.5,2.5981,0;1.4732,2.698,0;3.25,.866,0;2.1228,5.073,0;-.25,-.433,0;-1.5579,4.448,0;-1.2159,.1742,0;-1.8195,.2537,0;-2.5737,3.0686,0;-2.0908,3.4392,0;-2.832,1.1072,0;-3.0238,1.8231,0;-2.3019,-.7126,0;-3.2678,-.4538,0;-2.9143,-1.0661,0;-3.4747,3.6641,0;-4.1818,2.957,0;-4.1818,3.6641,0;.567,3.2141,0;.75,3.8971,0;1.433,3.7141,0;2.0893,3.631,0;2.5893,2.765,0;2.7723,3.448,0;4.183,1.482,0;3.317,1.9821,0;4,2.1651,0;1.6228,6.073,0;2.6228,6.073,0;2.1228,6.573,0;1.25,-1.299,0;-.6918,5.948,0;
Duplicates	ChEBI181529_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181529_s0.sdf