CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193255_s0 (106621)

Formula C₂₅H₃₀O₆

MW 426.51

InChIKey YJRPYTOREHMPPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.2381

PSA 99.38

MR 118.973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.81219

PM7_Total_Energy_ev -5247.56364

PM7_Electronic_Energy_ev -47523.65563

PM7_Dipole_Debye 2.52684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 426.83

PM7_COSMO_Volue_cubic_ang 518.14

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.20764129929045

OPENEYE_Name (3~{S},4~{R})-6-[(2~{S})-7-hydroxychroman-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromane-3,4,8-triol

SMILES c1cc(cc2c1CCC(O2)c3cc4c(c(c3CC=C(C)C)O)OC(C(C4O)O)(C)C)O

Canonical_SMILES CC(=CCc1c(cc2c(c1O)OC([C@H]([C@@H]2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C

InChI 1/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3

InChI_3D 1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22+,24-/m0/s1

AuxInfo 1/0/N:21,22,23,24,13,1,15,2,25,16,4,3,14,5,11,8,6,7,17,9,12,18,10,19,20,28,29,30,31,26,27/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s6;s4d5;d7;s2d4;d8s10;;d13;s5;s15;s6s16;s7;s18;s19;s14;s14;s20;s20;s8s13;s9s17;s10s20;s11;s12;s18;s19;s1;s2;s3;s4;s13;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;s30;s31;/rC:.868,-.4978,0;;3.1819,2.7113,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;3.5214,3.652,0;4.8126,2.1156,0;1.7374,1.0057,0;4.513,3.827,0;0,1.0057,0;5.1634,3.0582,0;6.5713,.0015,0;7.5568,.171,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.8775,4.419,0;3.219,5.3656,0;4.2107,5.5405,0;8.1964,-.5978,0;7.9028,1.1092,0;5.076,6.0418,0;3.6109,7.1845,0;5.9318,.7703,0;2.6052,1.5109,0;4.861,4.7689,0;-.8675,1.5031,0;6.1485,3.2303,0;1.3603,5.2911,0;3.218,6.3656,0;.8677,-.9978,0;-.4327,-.2506,0;2.6895,2.6249,0;.8678,2.0138,0;6.3983,-.4676,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.5565,4.0357,0;2.7264,5.4515,0;7.812,-.9175,0;8.5808,-.278,0;8.5162,-.9822,0;8.372,.9362,0;8.0758,1.5783,0;7.4337,1.2822,0;4.8254,6.4744,0;5.3266,5.6091,0;5.5086,6.2924,0;4.0806,7.3559,0;3.1412,7.0132,0;3.4396,7.6542,0;5.5474,.4505,0;6.3161,1.09,0;-1.2998,1.2518,0;6.4693,2.8468,0;.9277,5.0402,0;2.7848,6.6152,0;

Duplicates ChEBI193255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.sdf

Formula	C₂₅H₃₀O₆
MW	426.51
InChIKey	YJRPYTOREHMPPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.2381
PSA	99.38
MR	118.973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.81219
PM7_Total_Energy_ev	-5247.56364
PM7_Electronic_Energy_ev	-47523.65563
PM7_Dipole_Debye	2.52684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	426.83
PM7_COSMO_Volue_cubic_ang	518.14
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.20764129929045
OPENEYE_Name	(3~{S},4~{R})-6-[(2~{S})-7-hydroxychroman-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromane-3,4,8-triol
SMILES	c1cc(cc2c1CCC(O2)c3cc4c(c(c3CC=C(C)C)O)OC(C(C4O)O)(C)C)O
Canonical_SMILES	CC(=CCc1c(cc2c(c1O)OC([C@H]([C@@H]2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C
InChI	1/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3
InChI_3D	1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22+,24-/m0/s1
AuxInfo	1/0/N:21,22,23,24,13,1,15,2,25,16,4,3,14,5,11,8,6,7,17,9,12,18,10,19,20,28,29,30,31,26,27/E:(1,2)(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s6;s4d5;d7;s2d4;d8s10;;d13;s5;s15;s6s16;s7;s18;s19;s14;s14;s20;s20;s8s13;s9s17;s10s20;s11;s12;s18;s19;s1;s2;s3;s4;s13;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s28;s29;s30;s31;/rC:.868,-.4978,0;;3.1819,2.7113,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;3.5214,3.652,0;4.8126,2.1156,0;1.7374,1.0057,0;4.513,3.827,0;0,1.0057,0;5.1634,3.0582,0;6.5713,.0015,0;7.5568,.171,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.8775,4.419,0;3.219,5.3656,0;4.2107,5.5405,0;8.1964,-.5978,0;7.9028,1.1092,0;5.076,6.0418,0;3.6109,7.1845,0;5.9318,.7703,0;2.6052,1.5109,0;4.861,4.7689,0;-.8675,1.5031,0;6.1485,3.2303,0;1.3603,5.2911,0;3.218,6.3656,0;.8677,-.9978,0;-.4327,-.2506,0;2.6895,2.6249,0;.8678,2.0138,0;6.3983,-.4676,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.5565,4.0357,0;2.7264,5.4515,0;7.812,-.9175,0;8.5808,-.278,0;8.5162,-.9822,0;8.372,.9362,0;8.0758,1.5783,0;7.4337,1.2822,0;4.8254,6.4744,0;5.3266,5.6091,0;5.5086,6.2924,0;4.0806,7.3559,0;3.1412,7.0132,0;3.4396,7.6542,0;5.5474,.4505,0;6.3161,1.09,0;-1.2998,1.2518,0;6.4693,2.8468,0;.9277,5.0402,0;2.7848,6.6152,0;
Duplicates	ChEBI193255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193255_s0.sdf