CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193550_s0 (106881)

Formula C₂₆H₃₂O₇

MW 456.53

InChIKey YWIUATOYHNLUNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 4.6619

PSA 116.45

MR 126.979

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.12032

PM7_Total_Energy_ev -5692.951

PM7_Electronic_Energy_ev -54612.95072

PM7_Dipole_Debye 4.27827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 432.82

PM7_COSMO_Volue_cubic_ang 562.73

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 2.6818024413368096

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(4-hydroxy-2-methoxy-phenyl)-8-[(2~{S})-2-[(1~{S})-2-hydroxy-1-methyl-ethyl]-5-methyl-hex-4-enyl]chroman-4-one

SMILES c1cc(cc(c1C2CC(=O)c3c(c(c(cc3O)O)CC(CC=C(C)C)C(C)CO)O2)OC)O

Canonical_SMILES OC[C@H]([C@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1OC)O)O)CC=C(C)C)C

InChI 1/C26H32O7/c1-14(2)5-6-16(15(3)13-27)9-19-20(29)11-21(30)25-22(31)12-24(33-26(19)25)18-8-7-17(28)10-23(18)32-4/h5,7-8,10-11,15-16,24,27-30H,6,9,12-13H2,1-4H3

InChI_3D 1S/C26H32O7/c1-14(2)5-6-16(15(3)13-27)9-19-20(29)11-21(30)25-22(31)12-24(33-26(19)25)18-8-7-17(28)10-23(18)32-4/h5,7-8,10-11,15-16,24,27-30H,6,9,12-13H2,1-4H3/t15-,16+,24+/m1/s1

AuxInfo 1/0/N:18,19,20,21,14,23,2,1,22,3,4,16,24,15,25,26,9,6,7,12,10,13,11,17,5,8,32,29,31,30,27,33,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;d14;s13;s6s16;s15;s15;;;s7;s14;;s20s24;s22s23s25;d13;s8s17;s9;s10;s12;s24;s11s21;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s32;/rC:3.1756,2.712,0;3.5201,3.6508,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5044,3.8276,0;.868,-.4978,0;4.8128,2.1111,0;0,1.0057,0;2.6026,-.5032,0;-1.133,4.2631,0;-1.6333,5.1289,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.6333,5.1286,0;-1.1336,5.9951,0;1.8674,3.2642,0;6.4405,1.5192,0;.8674,3.2638,0;-.133,4.2634,0;1.8667,5.2642,0;1.867,4.2642,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8448,4.7679,0;.8675,-1.4978,0;-.8675,1.5031,0;1.8663,6.2642,0;5.4558,1.3453,0;2.6831,2.6258,0;3.1986,4.0338,0;5.6428,3.1462,0;-.4327,-.2506,0;-1.3828,3.83,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.6331,4.6286,0;-2.6334,5.6286,0;-3.1333,5.1284,0;-.7005,5.7453,0;-1.5667,6.245,0;-.8837,6.4282,0;2.3674,3.2643,0;1.3674,3.264,0;1.8676,2.7642,0;6.5275,1.0268,0;6.3536,2.0116,0;6.9329,1.6061,0;.3674,3.2636,0;1.3674,3.264,0;-.1331,4.7634,0;-.1328,3.7634,0;2.3667,5.2643,0;1.3667,5.264,0;2.367,4.2643,0;.8669,4.7638,0;5.337,4.8556,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.2993,6.5143,0;

Duplicates ChEBI193550_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.sdf

Formula	C₂₆H₃₂O₇
MW	456.53
InChIKey	YWIUATOYHNLUNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	4.6619
PSA	116.45
MR	126.979
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.12032
PM7_Total_Energy_ev	-5692.951
PM7_Electronic_Energy_ev	-54612.95072
PM7_Dipole_Debye	4.27827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	432.82
PM7_COSMO_Volue_cubic_ang	562.73
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	2.6818024413368096
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(4-hydroxy-2-methoxy-phenyl)-8-[(2~{S})-2-[(1~{S})-2-hydroxy-1-methyl-ethyl]-5-methyl-hex-4-enyl]chroman-4-one
SMILES	c1cc(cc(c1C2CC(=O)c3c(c(c(cc3O)O)CC(CC=C(C)C)C(C)CO)O2)OC)O
Canonical_SMILES	OC[C@H]([C@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1OC)O)O)CC=C(C)C)C
InChI	1/C26H32O7/c1-14(2)5-6-16(15(3)13-27)9-19-20(29)11-21(30)25-22(31)12-24(33-26(19)25)18-8-7-17(28)10-23(18)32-4/h5,7-8,10-11,15-16,24,27-30H,6,9,12-13H2,1-4H3
InChI_3D	1S/C26H32O7/c1-14(2)5-6-16(15(3)13-27)9-19-20(29)11-21(30)25-22(31)12-24(33-26(19)25)18-8-7-17(28)10-23(18)32-4/h5,7-8,10-11,15-16,24,27-30H,6,9,12-13H2,1-4H3/t15-,16+,24+/m1/s1
AuxInfo	1/0/N:18,19,20,21,14,23,2,1,22,3,4,16,24,15,25,26,9,6,7,12,10,13,11,17,5,8,32,29,31,30,27,33,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;d14;s13;s6s16;s15;s15;;;s7;s14;;s20s24;s22s23s25;d13;s8s17;s9;s10;s12;s24;s11s21;s1;s2;s3;s4;s14;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s32;/rC:3.1756,2.712,0;3.5201,3.6508,0;5.1507,3.0578,0;;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;1.7374,1.0057,0;4.5044,3.8276,0;.868,-.4978,0;4.8128,2.1111,0;0,1.0057,0;2.6026,-.5032,0;-1.133,4.2631,0;-1.6333,5.1289,0;3.4761,-.0036,0;3.4774,1.0034,0;-2.6333,5.1286,0;-1.1336,5.9951,0;1.8674,3.2642,0;6.4405,1.5192,0;.8674,3.2638,0;-.133,4.2634,0;1.8667,5.2642,0;1.867,4.2642,0;.867,4.2638,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.8448,4.7679,0;.8675,-1.4978,0;-.8675,1.5031,0;1.8663,6.2642,0;5.4558,1.3453,0;2.6831,2.6258,0;3.1986,4.0338,0;5.6428,3.1462,0;-.4327,-.2506,0;-1.3828,3.83,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-2.6331,4.6286,0;-2.6334,5.6286,0;-3.1333,5.1284,0;-.7005,5.7453,0;-1.5667,6.245,0;-.8837,6.4282,0;2.3674,3.2643,0;1.3674,3.264,0;1.8676,2.7642,0;6.5275,1.0268,0;6.3536,2.0116,0;6.9329,1.6061,0;.3674,3.2636,0;1.3674,3.264,0;-.1331,4.7634,0;-.1328,3.7634,0;2.3667,5.2643,0;1.3667,5.264,0;2.367,4.2643,0;.8669,4.7638,0;5.337,4.8556,0;1.3004,-1.748,0;-1.2998,1.2518,0;2.2993,6.5143,0;
Duplicates	ChEBI193550_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193550_s0.sdf