CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193330 (106684)

Formula C₂₆H₃₀O₆

MW 438.52

InChIKey YIMXACQKSLBLPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

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 3.5

logP 5.4908

PSA 96.22

MR 125.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.15507

PM7_Total_Energy_ev -5369.90854

PM7_Electronic_Energy_ev -49804.86043

PM7_Dipole_Debye 4.66414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 430.61

PM7_COSMO_Volue_cubic_ang 541.87

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.7535

PM7_Electronigativity_ev 4.7535

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.6555132506757553

OPENEYE_Name (2~{S})-2-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one

SMILES c1c(c(cc(c1C(C=C)(C)C)O)OC)C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2

Canonical_SMILES COc1cc(O)c(cc1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C(C=C)(C)C

InChI 1/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3

InChI_3D 1S/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3/t23-/m0/s1

AuxInfo 1/0/N:14,20,21,22,23,24,15,16,25,1,2,3,18,17,7,5,6,12,11,9,13,10,19,4,8,26,31,30,29,27,32,28/E:(2,3)(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;;d4s7;d2s4;d3s5;s3d6;s2d7;s4;;d14;;d16;s13;s5s18;s17;s17;;;;s7s16;s6s15s22s23;d13;s8s19;s9;s11;s12;s10s24;s1;s2;s3;s14;s14;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:3.4374,3.4122,0;;5.4125,3.7581,0;1.736,-.0012,0;4.0803,2.6463,0;3.7837,4.3558,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;5.0661,2.8144,0;4.773,4.5336,0;0,1.0057,0;2.6026,-.5032,0;2.3572,7.4018,0;2.0155,6.462,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.8926,5.0531,0;3.4243,6.3391,0;5.8396,.5309,0;.8676,2.5138,0;2.6585,5.6961,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.1175,5.4723,0;-.8675,1.5031,0;6.1855,1.4692,0;2.9449,3.326,0;-.4327,-.2506,0;5.9054,3.8421,0;2.8496,7.4887,0;2.0357,7.7847,0;1.5231,6.375,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;2.2141,4.6702,0;1.5711,5.436,0;1.5097,4.7316,0;3.7458,5.9562,0;3.1028,6.722,0;3.8073,6.6606,0;6.3087,.358,0;5.3704,.7039,0;5.6666,.0618,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;5.6102,5.5578,0;-1.2998,1.2518,0;

Duplicates ChEBI193330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.sdf

Formula	C₂₆H₃₀O₆
MW	438.52
InChIKey	YIMXACQKSLBLPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
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	3.5
logP	5.4908
PSA	96.22
MR	125.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.15507
PM7_Total_Energy_ev	-5369.90854
PM7_Electronic_Energy_ev	-49804.86043
PM7_Dipole_Debye	4.66414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	430.61
PM7_COSMO_Volue_cubic_ang	541.87
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.7535
PM7_Electronigativity_ev	4.7535
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.6555132506757553
OPENEYE_Name	(2~{S})-2-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chroman-4-one
SMILES	c1c(c(cc(c1C(C=C)(C)C)O)OC)C2CC(=O)c3c(c(c(cc3O)O)CC=C(C)C)O2
Canonical_SMILES	COc1cc(O)c(cc1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C(C=C)(C)C
InChI	1/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3
InChI_3D	1S/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3/t23-/m0/s1
AuxInfo	1/0/N:14,20,21,22,23,24,15,16,25,1,2,3,18,17,7,5,6,12,11,9,13,10,19,4,8,26,31,30,29,27,32,28/E:(2,3)(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;;d4s7;d2s4;d3s5;s3d6;s2d7;s4;;d14;;d16;s13;s5s18;s17;s17;;;;s7s16;s6s15s22s23;d13;s8s19;s9;s11;s12;s10s24;s1;s2;s3;s14;s14;s15;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;/rC:3.4374,3.4122,0;;5.4125,3.7581,0;1.736,-.0012,0;4.0803,2.6463,0;3.7837,4.3558,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;5.0661,2.8144,0;4.773,4.5336,0;0,1.0057,0;2.6026,-.5032,0;2.3572,7.4018,0;2.0155,6.462,0;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.8926,5.0531,0;3.4243,6.3391,0;5.8396,.5309,0;.8676,2.5138,0;2.6585,5.6961,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;5.1175,5.4723,0;-.8675,1.5031,0;6.1855,1.4692,0;2.9449,3.326,0;-.4327,-.2506,0;5.9054,3.8421,0;2.8496,7.4887,0;2.0357,7.7847,0;1.5231,6.375,0;1.3002,3.764,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;2.2141,4.6702,0;1.5711,5.436,0;1.5097,4.7316,0;3.7458,5.9562,0;3.1028,6.722,0;3.8073,6.6606,0;6.3087,.358,0;5.3704,.7039,0;5.6666,.0618,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;5.6102,5.5578,0;-1.2998,1.2518,0;
Duplicates	ChEBI193330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193330.sdf