CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182223_s0 (97435)

Formula C₃₂H₃₄O₉

MW 562.62

InChIKey WPGPKDAIJINNNL-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 -306.20759

PM7_Total_Energy_ev -7045.95188

PM7_Electronic_Energy_ev -74510.12682

PM7_Dipole_Debye 6.80955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 520.58

PM7_COSMO_Volue_cubic_ang 642.52

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.202

PM7_Electronigativity_ev 4.202

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.4374384318056324

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

SMILES c1c2c(c(cc1OC)OC)c(c3c(c2c4c5cc(cc(c5c(c6c4C(C(OC6)C)O)O)OC)OC)CC(OC3)C)O

Canonical_SMILES COc1cc(OC)c2c(c1)c(c1c(c2O)CO[C@H]([C@H]1O)C)c1c2C[C@@H](C)OCc2c(c2c1cc(OC)cc2OC)O

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

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

AuxInfo 1/0/N:27,28,29,30,31,32,21,1,2,3,4,22,23,25,26,15,16,11,5,6,13,14,17,18,9,7,8,10,12,24,19,20,37,35,36,38,39,40,41,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;d9;d10;s11;s12;s1d3;s2d4;s3d7;s4d8;s7d13;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:.8679,.5078,0;4.3298,2.2556,0;0,-1.0056,0;5.1977,3.769,0;1.7358,0,0;3.4619,2.7634,0;1.7371,-1.0056,0;3.4606,3.769,0;2.6012,.5067,0;2.5965,2.2567,0;3.4735,.0022,0;1.7242,2.7612,0;3.4738,-1.0059,0;1.7239,3.7693,0;;5.1977,2.7634,0;.8679,-1.5034,0;4.3298,4.2668,0;2.6038,-1.5045,0;2.5939,4.2679,0;4.3415,.5093,0;4.3422,-1.5069,0;.8555,4.2703,0;.8562,2.2541,0;5.2154,.0028,0;-.0177,2.7606,0;6.9387,-.3016,0;-1.741,3.065,0;-2.3826,.3681,0;6.9298,2.7684,0;1.7332,-3.7537,0;5.1963,5.7665,0;5.2158,-1.0053,0;-.0181,3.7687,0;2.6028,-2.5045,0;2.5949,5.2679,0;1.5012,1.4899,0;-1.5181,.8706,0;6.0652,2.2659,0;.8673,-3.2534,0;4.3301,5.2668,0;.8679,1.0078,0;4.3298,1.7556,0;-.4327,-1.2562,0;5.6304,4.0196,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;.5347,4.6538,0;1.1771,4.6531,0;.5351,1.8709,0;5.3869,.4725,0;-.1891,2.2909,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-1.828,2.5726,0;-1.654,3.5574,0;-2.2334,3.152,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;6.6785,3.2007,0;7.181,2.3361,0;7.3621,3.0197,0;1.9833,-3.3207,0;1.4831,-4.1866,0;2.1661,-4.0038,0;5.4462,5.3334,0;4.9465,6.1996,0;5.6294,6.0164,0;3.0356,-2.7549,0;2.1621,5.5183,0;1.9934,1.5781,0;

Duplicates ChEBI182223_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.sdf

Formula	C₃₂H₃₄O₉
MW	562.62
InChIKey	WPGPKDAIJINNNL-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	-306.20759
PM7_Total_Energy_ev	-7045.95188
PM7_Electronic_Energy_ev	-74510.12682
PM7_Dipole_Debye	6.80955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	520.58
PM7_COSMO_Volue_cubic_ang	642.52
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.202
PM7_Electronigativity_ev	4.202
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.4374384318056324
OPENEYE_Name	(3~{S},4~{S})-5-[(3~{R})-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1~{H}-benzo[g]isochromene-4,10-diol
SMILES	c1c2c(c(cc1OC)OC)c(c3c(c2c4c5cc(cc(c5c(c6c4C(C(OC6)C)O)O)OC)OC)CC(OC3)C)O
Canonical_SMILES	COc1cc(OC)c2c(c1)c(c1c(c2O)CO[C@H]([C@H]1O)C)c1c2C[C@@H](C)OCc2c(c2c1cc(OC)cc2OC)O
InChI	1/C32H34O9/c1-14-7-18-21(12-40-14)31(34)26-19(8-16(36-3)10-23(26)38-5)25(18)28-20-9-17(37-4)11-24(39-6)27(20)32(35)22-13-41-15(2)30(33)29(22)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3
InChI_3D	1S/C32H34O9/c1-14-7-18-21(12-40-14)31(34)26-19(8-16(36-3)10-23(26)38-5)25(18)28-20-9-17(37-4)11-24(39-6)27(20)32(35)22-13-41-15(2)30(33)29(22)28/h8-11,14-15,30,33-35H,7,12-13H2,1-6H3/t14-,15+,30-/m1/s1
AuxInfo	1/0/N:27,28,29,30,31,32,21,1,2,3,4,22,23,25,26,15,16,11,5,6,13,14,17,18,9,7,8,10,12,24,19,20,37,35,36,38,39,40,41,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s5;s6s9;d9;d10;s11;s12;s1d3;s2d4;s3d7;s4d8;s7d13;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:.8679,.5078,0;4.3298,2.2556,0;0,-1.0056,0;5.1977,3.769,0;1.7358,0,0;3.4619,2.7634,0;1.7371,-1.0056,0;3.4606,3.769,0;2.6012,.5067,0;2.5965,2.2567,0;3.4735,.0022,0;1.7242,2.7612,0;3.4738,-1.0059,0;1.7239,3.7693,0;;5.1977,2.7634,0;.8679,-1.5034,0;4.3298,4.2668,0;2.6038,-1.5045,0;2.5939,4.2679,0;4.3415,.5093,0;4.3422,-1.5069,0;.8555,4.2703,0;.8562,2.2541,0;5.2154,.0028,0;-.0177,2.7606,0;6.9387,-.3016,0;-1.741,3.065,0;-2.3826,.3681,0;6.9298,2.7684,0;1.7332,-3.7537,0;5.1963,5.7665,0;5.2158,-1.0053,0;-.0181,3.7687,0;2.6028,-2.5045,0;2.5949,5.2679,0;1.5012,1.4899,0;-1.5181,.8706,0;6.0652,2.2659,0;.8673,-3.2534,0;4.3301,5.2668,0;.8679,1.0078,0;4.3298,1.7556,0;-.4327,-1.2562,0;5.6304,4.0196,0;4.019,.8914,0;4.6627,.8925,0;4.663,-1.8904,0;4.0206,-1.8897,0;.5347,4.6538,0;1.1771,4.6531,0;.5351,1.8709,0;5.3869,.4725,0;-.1891,2.2909,0;7.0257,.1908,0;6.8518,-.794,0;7.4311,-.3886,0;-1.828,2.5726,0;-1.654,3.5574,0;-2.2334,3.152,0;-2.6339,.8004,0;-2.1314,-.0642,0;-2.8149,.1169,0;6.6785,3.2007,0;7.181,2.3361,0;7.3621,3.0197,0;1.9833,-3.3207,0;1.4831,-4.1866,0;2.1661,-4.0038,0;5.4462,5.3334,0;4.9465,6.1996,0;5.6294,6.0164,0;3.0356,-2.7549,0;2.1621,5.5183,0;1.9934,1.5781,0;
Duplicates	ChEBI182223_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182223_s0.sdf