CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189342_s0 (103585)

Formula C₃₂H₃₄O₉

MW 562.62

InChIKey FGZGYRPJGRFPGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.12

logP 5.5189

PSA 116.07

MR 155.1

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.45452

PM7_Total_Energy_ev -7045.94655

PM7_Electronic_Energy_ev -74014.66847

PM7_Dipole_Debye 6.31954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.927

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 524.53

PM7_COSMO_Volue_cubic_ang 643.05

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 7.927

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.2295

PM7_Electronigativity_ev 4.2295

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 2.4190223461798515

OPENEYE_Name (3~{S},4~{S})-5-[(3~{R})-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromen-6-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromene-4,10-diol

SMILES c1c2c(c(cc(c2c3c4cc(cc(c4c(c5c3C(C(OC5)C)O)O)OC)OC)OC)OC)c(c6c1CC(OC6)C)O

Canonical_SMILES COc1cc(OC)c2c(c1)c(c1c(OC)cc(c3c1cc1C[C@@H](C)OCc1c3O)OC)c1c(c2O)CO[C@H]([C@H]1O)C

InChI 1/C32H34O9/c1-14-7-16-8-18-25(23(38-5)11-24(39-6)26(18)31(34)20(16)12-40-14)28-19-9-17(36-3)10-22(37-4)27(19)32(35)21-13-41-15(2)30(33)29(21)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3

InChI_3D 1S/C32H34O9/c1-14-7-16-8-18-25(23(38-5)11-24(39-6)26(18)31(34)20(16)12-40-14)28-19-9-17(36-3)10-22(37-4)27(19)32(35)21-13-41-15(2)30(33)29(21)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3/t14-,15+,30-/m1/s1

AuxInfo 1/0/N:27,28,29,30,32,31,21,1,2,3,4,22,23,25,26,11,15,5,6,13,14,16,18,17,9,7,8,10,12,24,19,20,37,35,36,38,39,41,40,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;s1;d10;d11;s12;s2d3;s3d8;d4s7;s4d9;d7s13;s8d14;s11;s13;s14;s12;s21;s24;s25;s26;;;;;s22s25;s23s26;s19;s20;s24;s15s29;s16s30;s17s31;s18s32;s1;s2;s3;s4;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s36;s37;/rC:2.6012,.5067,0;2.6012,2.2521,0;3.4731,3.7631,0;0,-1.0056,0;1.7358,0,0;1.7346,2.7622,0;1.7371,-1.0056,0;1.736,3.7678,0;.8679,.5078,0;.8679,2.2578,0;3.4735,.0022,0;-.0031,2.7646,0;3.4738,-1.0059,0;-.0007,3.7727,0;3.4704,2.7575,0;2.6066,4.2633,0;.8679,-1.5034,0;;2.6038,-1.5045,0;.8707,4.269,0;4.3415,.5093,0;4.3422,-1.5069,0;-.8677,4.276,0;-.8724,2.2598,0;5.2154,.0028,0;-1.7449,2.7687,0;6.9387,-.3016,0;-3.4675,3.0777,0;5.2025,2.7579,0;3.4771,5.7607,0;.0014,-3.0031,0;-1.732,-.005,0;5.2158,-1.0053,0;-1.7427,3.7768,0;2.6029,-2.5045,0;.8743,5.269,0;-.2295,1.4939,0;4.3366,2.2577,0;2.6096,5.2633,0;.8676,-2.5034,0;-.8675,.4975,0;2.5999,1.0067,0;2.5999,1.7521,0;3.9065,4.0126,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;-1.1875,4.6604,0;-.5451,4.658,0;-1.1946,1.8775,0;5.3869,.4725,0;-1.9177,2.2995,0;6.8518,-.794,0;7.0257,.1908,0;7.4311,-.3886,0;-3.5557,2.5855,0;-3.3792,3.5698,0;-3.9596,3.166,0;5.4526,2.325,0;4.9524,3.1909,0;5.6355,3.008,0;3.7258,5.3269,0;3.2284,6.1944,0;3.9108,6.0094,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;-1.4808,-.4373,0;-1.9833,.4273,0;-2.1643,-.2563,0;3.0356,-2.7549,0;.4422,5.5206,0;.2629,1.5808,0;

Duplicates ChEBI189342_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.sdf

Formula	C₃₂H₃₄O₉
MW	562.62
InChIKey	FGZGYRPJGRFPGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.12
logP	5.5189
PSA	116.07
MR	155.1
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.45452
PM7_Total_Energy_ev	-7045.94655
PM7_Electronic_Energy_ev	-74014.66847
PM7_Dipole_Debye	6.31954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.927
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	524.53
PM7_COSMO_Volue_cubic_ang	643.05
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	7.927
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.2295
PM7_Electronigativity_ev	4.2295
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	2.4190223461798515
OPENEYE_Name	(3~{S},4~{S})-5-[(3~{R})-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromen-6-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromene-4,10-diol
SMILES	c1c2c(c(cc(c2c3c4cc(cc(c4c(c5c3C(C(OC5)C)O)O)OC)OC)OC)OC)c(c6c1CC(OC6)C)O
Canonical_SMILES	COc1cc(OC)c2c(c1)c(c1c(OC)cc(c3c1cc1C[C@@H](C)OCc1c3O)OC)c1c(c2O)CO[C@H]([C@H]1O)C
InChI	1/C32H34O9/c1-14-7-16-8-18-25(23(38-5)11-24(39-6)26(18)31(34)20(16)12-40-14)28-19-9-17(36-3)10-22(37-4)27(19)32(35)21-13-41-15(2)30(33)29(21)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3
InChI_3D	1S/C32H34O9/c1-14-7-16-8-18-25(23(38-5)11-24(39-6)26(18)31(34)20(16)12-40-14)28-19-9-17(36-3)10-22(37-4)27(19)32(35)21-13-41-15(2)30(33)29(21)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3/t14-,15+,30-/m1/s1
AuxInfo	1/0/N:27,28,29,30,32,31,21,1,2,3,4,22,23,25,26,11,15,5,6,13,14,16,18,17,9,7,8,10,12,24,19,20,37,35,36,38,39,41,40,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;s1;d10;d11;s12;s2d3;s3d8;d4s7;s4d9;d7s13;s8d14;s11;s13;s14;s12;s21;s24;s25;s26;;;;;s22s25;s23s26;s19;s20;s24;s15s29;s16s30;s17s31;s18s32;s1;s2;s3;s4;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s36;s37;/rC:2.6012,.5067,0;2.6012,2.2521,0;3.4731,3.7631,0;0,-1.0056,0;1.7358,0,0;1.7346,2.7622,0;1.7371,-1.0056,0;1.736,3.7678,0;.8679,.5078,0;.8679,2.2578,0;3.4735,.0022,0;-.0031,2.7646,0;3.4738,-1.0059,0;-.0007,3.7727,0;3.4704,2.7575,0;2.6066,4.2633,0;.8679,-1.5034,0;;2.6038,-1.5045,0;.8707,4.269,0;4.3415,.5093,0;4.3422,-1.5069,0;-.8677,4.276,0;-.8724,2.2598,0;5.2154,.0028,0;-1.7449,2.7687,0;6.9387,-.3016,0;-3.4675,3.0777,0;5.2025,2.7579,0;3.4771,5.7607,0;.0014,-3.0031,0;-1.732,-.005,0;5.2158,-1.0053,0;-1.7427,3.7768,0;2.6029,-2.5045,0;.8743,5.269,0;-.2295,1.4939,0;4.3366,2.2577,0;2.6096,5.2633,0;.8676,-2.5034,0;-.8675,.4975,0;2.5999,1.0067,0;2.5999,1.7521,0;3.9065,4.0126,0;-.4327,-1.2562,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;-1.1875,4.6604,0;-.5451,4.658,0;-1.1946,1.8775,0;5.3869,.4725,0;-1.9177,2.2995,0;6.8518,-.794,0;7.0257,.1908,0;7.4311,-.3886,0;-3.5557,2.5855,0;-3.3792,3.5698,0;-3.9596,3.166,0;5.4526,2.325,0;4.9524,3.1909,0;5.6355,3.008,0;3.7258,5.3269,0;3.2284,6.1944,0;3.9108,6.0094,0;.2513,-3.4362,0;-.2485,-2.57,0;-.4317,-3.253,0;-1.4808,-.4373,0;-1.9833,.4273,0;-2.1643,-.2563,0;3.0356,-2.7549,0;.4422,5.5206,0;.2629,1.5808,0;
Duplicates	ChEBI189342_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189342_s0.sdf