CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187664_s0 (102074)

Formula C₂₅H₂₆O₆

MW 422.48

InChIKey CSZKAJDXUNNJKV-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 3

Chiral_Centers 2

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 2.69

logP 5.073

PSA 96.22

MR 119.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.54908

PM7_Total_Energy_ev -5193.54281

PM7_Electronic_Energy_ev -43708.57679

PM7_Dipole_Debye 2.67029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 432.08

PM7_COSMO_Volue_cubic_ang 501.38

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.5859680109157064

OPENEYE_Name (2~{S},7~{R})-7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc(cc(c1C2C(=O)c3c(cc4c(c3O)C=CC(O4)(C)CCC=C(C)C)OC2)O)O

Canonical_SMILES CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)C(=O)[C@@H](CO1)c1ccc(cc1O)O)C

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

InChI_3D 1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3/t18-,25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,16,2,1,13,25,14,4,3,18,17,10,7,5,19,11,8,9,6,12,15,20,29,30,31,26,27,28/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;s3d6;s2d4;s4d7;d5s6;s5;d13;s6;;d16;;s7s15s18;s14;s17;s17;s20;s16;s20s24;d15;s9s18;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-.0475,2.4126,0;.2954,3.352,0;-2.6116,-1.5073,0;1.927,2.7617,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.6002,1.6439,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;1.2794,3.5305,0;1.5907,1.8145,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-8.909,-.3607,0;-9.5511,-1.1274,0;.0004,-1.0081,0;;-5.2154,-1.0084,0;-10.5361,-.9546,0;-9.2082,-2.0667,0;-5.8108,-2.654,0;-7.9241,-.5334,0;-6.9391,-.7061,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.6182,4.4713,0;2.235,1.0497,0;-2.6169,1.5039,0;-.5398,2.3256,0;-.0267,3.7344,0;-2.6121,-2.0073,0;2.419,2.851,0;-4.3475,1.005,0;-5.6491,.2459,0;-9.0805,.109,0;.4928,-.9215,0;.1707,-1.4782,0;.4924,-.087,0;-10.4497,-.4622,0;-10.6224,-1.4471,0;-11.0286,-.8683,0;-8.7385,-1.8953,0;-9.6779,-2.2382,0;-9.0367,-2.5364,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-8.0104,-1.0259,0;-7.8377,-.0409,0;-6.8527,-.2137,0;-7.0255,-1.1986,0;2.1103,4.5598,0;2.0649,.5796,0;-3.0506,1.7527,0;

Duplicates ChEBI187664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.sdf

Formula	C₂₅H₂₆O₆
MW	422.48
InChIKey	CSZKAJDXUNNJKV-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	3
Chiral_Centers	2
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	2.69
logP	5.073
PSA	96.22
MR	119.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.54908
PM7_Total_Energy_ev	-5193.54281
PM7_Electronic_Energy_ev	-43708.57679
PM7_Dipole_Debye	2.67029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	432.08
PM7_COSMO_Volue_cubic_ang	501.38
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.5859680109157064
OPENEYE_Name	(2~{S},7~{R})-7-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc(cc(c1C2C(=O)c3c(cc4c(c3O)C=CC(O4)(C)CCC=C(C)C)OC2)O)O
Canonical_SMILES	CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)C(=O)[C@@H](CO1)c1ccc(cc1O)O)C
InChI	1/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3
InChI_3D	1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3/t18-,25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,16,2,1,13,25,14,4,3,18,17,10,7,5,19,11,8,9,6,12,15,20,29,30,31,26,27,28/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;s3d6;s2d4;s4d7;d5s6;s5;d13;s6;;d16;;s7s15s18;s14;s17;s17;s20;s16;s20s24;d15;s9s18;s8s20;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s30;s31;/rC:-.0475,2.4126,0;.2954,3.352,0;-2.6116,-1.5073,0;1.927,2.7617,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.6002,1.6439,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;1.2794,3.5305,0;1.5907,1.8145,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-8.909,-.3607,0;-9.5511,-1.1274,0;.0004,-1.0081,0;;-5.2154,-1.0084,0;-10.5361,-.9546,0;-9.2082,-2.0667,0;-5.8108,-2.654,0;-7.9241,-.5334,0;-6.9391,-.7061,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.6182,4.4713,0;2.235,1.0497,0;-2.6169,1.5039,0;-.5398,2.3256,0;-.0267,3.7344,0;-2.6121,-2.0073,0;2.419,2.851,0;-4.3475,1.005,0;-5.6491,.2459,0;-9.0805,.109,0;.4928,-.9215,0;.1707,-1.4782,0;.4924,-.087,0;-10.4497,-.4622,0;-10.6224,-1.4471,0;-11.0286,-.8683,0;-8.7385,-1.8953,0;-9.6779,-2.2382,0;-9.0367,-2.5364,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-8.0104,-1.0259,0;-7.8377,-.0409,0;-6.8527,-.2137,0;-7.0255,-1.1986,0;2.1103,4.5598,0;2.0649,.5796,0;-3.0506,1.7527,0;
Duplicates	ChEBI187664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187664_s0.sdf