CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187741_s0 (102143)

Formula C₂₇H₃₂O₆

MW 452.55

InChIKey LZSUTCMOKIJOBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.8078

PSA 96.22

MR 132.583

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.75915

PM7_Total_Energy_ev -5518.78926

PM7_Electronic_Energy_ev -49385.33111

PM7_Dipole_Debye 4.60398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 472.82

PM7_COSMO_Volue_cubic_ang 576.83

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.895675979680697

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-3-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-methoxy-phenyl]-3-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one

SMILES c1cc(cc(c1C=CC(=O)c2c(cc(c(c2O)CC(C(=C)C)CC=C(C)C)O)OC)OC)O

Canonical_SMILES COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)C[C@H](C(=C)C)CC=C(C)C

InChI 1/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3

InChI_3D 1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+/t19-/m1/s1

AuxInfo 1/0/N:21,22,13,20,23,24,16,26,1,14,2,15,25,3,4,19,18,5,27,8,7,17,11,9,10,6,12,29,28,30,31,32,33/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;;s5;w14;;s6s15;d13;d16;s18;s19;s19;;;s7;s16;s18s25s26;d17;s8;s11;s12;s9s23;s10s24;s1;s2;s3;s4;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:-.8675,.4975,0;;.8675,1.5027,0;-1.743,6.7502,0;-.8675,1.5027,0;-2.6106,5.2476,0;-3.4781,6.7501,0;.8675,.4975,0;0,2.0104,0;-1.7401,5.7502,0;-2.6076,7.2527,0;-3.484,5.745,0;-5.2123,6.0232,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.9363,8.7603,0;-2.6054,3.4976,0;-5.7098,6.8907,0;-6.9333,9.7603,0;-6.7097,6.8936,0;-7.7979,10.2629,0;-6.0658,10.2578,0;.866,3.5104,0;-.008,5.7527,0;-4.3427,7.2527,0;-6.0717,8.2578,0;-5.2072,7.7552,0;-3.47,2.995,0;1.7328,-.0038,0;-2.6061,8.2527,0;-4.3501,5.245,0;0,3.0104,0;-.8733,5.2514,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.31,7.0002,0;-4.7123,6.0217,0;-5.4636,5.5909,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-7.37,8.5116,0;-6.7112,6.3936,0;-6.7083,7.3936,0;-7.2097,6.8951,0;-8.0492,9.8306,0;-8.2302,10.5142,0;-7.5466,10.6952,0;-6.3146,10.6915,0;-5.8171,9.824,0;-5.6321,10.5065,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.2587,6.1853,0;.2426,5.32,0;.4246,6.0033,0;-4.0914,7.685,0;-4.5939,6.8204,0;-6.323,7.8255,0;-5.8205,8.6901,0;-4.9559,8.1875,0;2.1662,.2456,0;-3.0388,8.5034,0;-4.3501,4.745,0;

Duplicates ChEBI187741_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.sdf

Formula	C₂₇H₃₂O₆
MW	452.55
InChIKey	LZSUTCMOKIJOBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.8078
PSA	96.22
MR	132.583
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.75915
PM7_Total_Energy_ev	-5518.78926
PM7_Electronic_Energy_ev	-49385.33111
PM7_Dipole_Debye	4.60398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	472.82
PM7_COSMO_Volue_cubic_ang	576.83
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.895675979680697
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-3-[(2~{R})-2-isopropenyl-5-methyl-hex-4-enyl]-6-methoxy-phenyl]-3-(4-hydroxy-2-methoxy-phenyl)prop-2-en-1-one
SMILES	c1cc(cc(c1C=CC(=O)c2c(cc(c(c2O)CC(C(=C)C)CC=C(C)C)O)OC)OC)O
Canonical_SMILES	COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)C[C@H](C(=C)C)CC=C(C)C
InChI	1/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3
InChI_3D	1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+/t19-/m1/s1
AuxInfo	1/0/N:21,22,13,20,23,24,16,26,1,14,2,15,25,3,4,19,18,5,27,8,7,17,11,9,10,6,12,29,28,30,31,32,33/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;s2d3;s3d5;d4s6;s4d7;d6s7;;s5;w14;;s6s15;d13;d16;s18;s19;s19;;;s7;s16;s18s25s26;d17;s8;s11;s12;s9s23;s10s24;s1;s2;s3;s4;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;s31;/rC:-.8675,.4975,0;;.8675,1.5027,0;-1.743,6.7502,0;-.8675,1.5027,0;-2.6106,5.2476,0;-3.4781,6.7501,0;.8675,.4975,0;0,2.0104,0;-1.7401,5.7502,0;-2.6076,7.2527,0;-3.484,5.745,0;-5.2123,6.0232,0;-1.735,2.0001,0;-1.7379,3.0001,0;-6.9363,8.7603,0;-2.6054,3.4976,0;-5.7098,6.8907,0;-6.9333,9.7603,0;-6.7097,6.8936,0;-7.7979,10.2629,0;-6.0658,10.2578,0;.866,3.5104,0;-.008,5.7527,0;-4.3427,7.2527,0;-6.0717,8.2578,0;-5.2072,7.7552,0;-3.47,2.995,0;1.7328,-.0038,0;-2.6061,8.2527,0;-4.3501,5.245,0;0,3.0104,0;-.8733,5.2514,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.31,7.0002,0;-4.7123,6.0217,0;-5.4636,5.5909,0;-2.1673,1.7489,0;-1.3057,3.2514,0;-7.37,8.5116,0;-6.7112,6.3936,0;-6.7083,7.3936,0;-7.2097,6.8951,0;-8.0492,9.8306,0;-8.2302,10.5142,0;-7.5466,10.6952,0;-6.3146,10.6915,0;-5.8171,9.824,0;-5.6321,10.5065,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-.2587,6.1853,0;.2426,5.32,0;.4246,6.0033,0;-4.0914,7.685,0;-4.5939,6.8204,0;-6.323,7.8255,0;-5.8205,8.6901,0;-4.9559,8.1875,0;2.1662,.2456,0;-3.0388,8.5034,0;-4.3501,4.745,0;
Duplicates	ChEBI187741_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187741_s0.sdf