CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186346_s0 (100888)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey STWKZOLIYPDQRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.4543

PSA 100.13

MR 120.651

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.33692

PM7_Total_Energy_ev -5193.29904

PM7_Electronic_Energy_ev -43594.16126

PM7_Dipole_Debye 3.60446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 432.94

PM7_COSMO_Volue_cubic_ang 502.63

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.74

PM7_Electronigativity_ev 4.74

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.739951219512195

OPENEYE_Name (2~{R})-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one

SMILES c1cc(c(cc1c2coc3cc4c(c(c3c2=O)O)CC(O4)C(C)(C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)O[C@H](C1)C(O)(C)C)C

InChI 1/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3

InChI_3D 1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3/t21-/m1/s1

AuxInfo 1/0/N:20,21,22,23,16,24,1,2,3,18,4,13,17,5,8,7,14,11,10,9,19,6,12,15,25,29,30,26,31,27,28/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s3;d4s6;s4d7;s2d8;d6s7;;s5d13;s6s14;;d16;s7;s18;s17;s17;;;s8s16;s19s22s23;d15;s9s13;s10s19;s11;s12;s25;s1;s2;s3;s4;s13;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;/rC:-1.7306,.0112,0;-2.6036,-.487,0;-.8706,-1.4957,0;2.6103,1.5028,0;-.8685,-.4956,0;1.7424,-.0104,0;3.4778,-.0124,0;-1.7437,-1.9939,0;1.7427,.9968,0;3.483,.9962,0;-2.6146,-1.4921,0;2.6096,-.5114,0;.005,1.0056,0;;.8635,-.5044,0;-1.7478,-3.9939,0;-.8828,-4.4957,0;4.4354,-.3289,0;5.0324,.4839,0;-.8849,-5.4957,0;-.0158,-3.9975,0;5.6735,2.3948,0;7.0854,2.3136,0;-1.7458,-2.9939,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;7.0042,.9017,0;-1.7274,.5112,0;-3.0346,-.2336,0;-.4385,-1.7472,0;2.6098,2.0028,0;-.4274,1.2567,0;-2.1814,-4.243,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.3849,-5.4946,0;-.3849,-5.4967,0;-.886,-5.9957,0;.2333,-4.431,0;-.2649,-3.5639,0;.4177,-3.7484,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3409,2.7681,0;6.7527,2.6868,0;7.4181,1.9403,0;7.4587,2.6462,0;-2.2458,-2.9929,0;-1.2458,-2.9949,0;-3.9149,-1.7356,0;3.0412,-1.7619,0;7.4938,1.0032,0;

Duplicates ChEBI186346_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	STWKZOLIYPDQRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.4543
PSA	100.13
MR	120.651
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.33692
PM7_Total_Energy_ev	-5193.29904
PM7_Electronic_Energy_ev	-43594.16126
PM7_Dipole_Debye	3.60446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	432.94
PM7_COSMO_Volue_cubic_ang	502.63
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.74
PM7_Electronigativity_ev	4.74
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.739951219512195
OPENEYE_Name	(2~{R})-4-hydroxy-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
SMILES	c1cc(c(cc1c2coc3cc4c(c(c3c2=O)O)CC(O4)C(C)(C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)O[C@H](C1)C(O)(C)C)C
InChI	1/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3
InChI_3D	1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(27)22(20)24(17)28)10-21(31-19)25(3,4)29/h5,7-9,11-12,21,26-27,29H,6,10H2,1-4H3/t21-/m1/s1
AuxInfo	1/0/N:20,21,22,23,16,24,1,2,3,18,4,13,17,5,8,7,14,11,10,9,19,6,12,15,25,29,30,26,31,27,28/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s3;d4s6;s4d7;s2d8;d6s7;;s5d13;s6s14;;d16;s7;s18;s17;s17;;;s8s16;s19s22s23;d15;s9s13;s10s19;s11;s12;s25;s1;s2;s3;s4;s13;s16;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;/rC:-1.7306,.0112,0;-2.6036,-.487,0;-.8706,-1.4957,0;2.6103,1.5028,0;-.8685,-.4956,0;1.7424,-.0104,0;3.4778,-.0124,0;-1.7437,-1.9939,0;1.7427,.9968,0;3.483,.9962,0;-2.6146,-1.4921,0;2.6096,-.5114,0;.005,1.0056,0;;.8635,-.5044,0;-1.7478,-3.9939,0;-.8828,-4.4957,0;4.4354,-.3289,0;5.0324,.4839,0;-.8849,-5.4957,0;-.0158,-3.9975,0;5.6735,2.3948,0;7.0854,2.3136,0;-1.7458,-2.9939,0;6.3389,1.6482,0;.8552,-1.5044,0;.8737,1.5068,0;4.4438,1.3027,0;-3.4831,-1.9877,0;2.6085,-1.5114,0;7.0042,.9017,0;-1.7274,.5112,0;-3.0346,-.2336,0;-.4385,-1.7472,0;2.6098,2.0028,0;-.4274,1.2567,0;-2.1814,-4.243,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;-1.3849,-5.4946,0;-.3849,-5.4967,0;-.886,-5.9957,0;.2333,-4.431,0;-.2649,-3.5639,0;.4177,-3.7484,0;5.3002,2.0621,0;6.0468,2.7274,0;5.3409,2.7681,0;6.7527,2.6868,0;7.4181,1.9403,0;7.4587,2.6462,0;-2.2458,-2.9929,0;-1.2458,-2.9949,0;-3.9149,-1.7356,0;3.0412,-1.7619,0;7.4938,1.0032,0;
Duplicates	ChEBI186346_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186346_s0.sdf