CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185538_s0 (100162)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey NACCPUJWYYFCBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 5.5058

PSA 85.22

MR 123.881

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.52053

PM7_Total_Energy_ev -5342.91862

PM7_Electronic_Energy_ev -48601.36276

PM7_Dipole_Debye 2.16204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 431.43

PM7_COSMO_Volue_cubic_ang 531.03

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.6439465030674847

OPENEYE_Name (8~{S})-5-hydroxy-8-(4-hydroxy-3-methoxy-phenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

SMILES c1cc(c(cc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)CC=C(C)C)O2)OC)O

Canonical_SMILES COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c1c(c2O)C=CC(O1)(C)C

InChI 1/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3

InChI_3D 1S/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,16,1,26,2,13,14,3,18,17,6,4,7,10,15,19,11,5,12,8,9,20,30,27,31,32,28,29/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s5d7;s2;s3d10;s4d5;s4;d13;s5;;d16;s15;s6s18;s14;s17;s17;s20;s20;;s7s16;d15;s9s19;s8s20;s10;s12;s11s25;s1;s2;s3;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:2.0679,.2339,0;3.052,.4113,0;2.3708,-1.4746,0;-3.4796,-.0028,0;-1.7419,-.0006,0;1.724,-.7051,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;3.6989,-.3581,0;3.3615,-1.305,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6142,-4.2573,0;-3.4807,-4.7565,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3463,-4.2557,0;-3.4817,-5.7565,0;-5.8108,-2.654,0;-6.9391,-.7061,0;4.9897,-1.8959,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;4.683,-.1806,0;-2.6169,1.5039,0;4.005,-2.0704,0;1.7461,.6166,0;3.2219,.8816,0;2.1988,-1.9441,0;-4.3475,1.005,0;-5.6491,.2459,0;-2.1814,-4.5077,0;.1715,.4697,0;.4924,-.087,0;.1707,-1.4782,0;-4.0959,-3.8229,0;-4.5967,-4.6884,0;-4.779,-4.0052,0;-3.9817,-5.756,0;-2.9817,-5.7569,0;-3.4821,-6.2565,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;5.077,-2.3882,0;4.9024,-1.4035,0;5.482,-1.8086,0;-2.1133,-3.2578,0;-3.1133,-3.2568,0;4.8522,.2899,0;-3.0506,1.7527,0;

Duplicates ChEBI185538_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	NACCPUJWYYFCBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	5.5058
PSA	85.22
MR	123.881
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.52053
PM7_Total_Energy_ev	-5342.91862
PM7_Electronic_Energy_ev	-48601.36276
PM7_Dipole_Debye	2.16204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	431.43
PM7_COSMO_Volue_cubic_ang	531.03
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.6439465030674847
OPENEYE_Name	(8~{S})-5-hydroxy-8-(4-hydroxy-3-methoxy-phenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(c(c4c(c3O)C=CC(O4)(C)C)CC=C(C)C)O2)OC)O
Canonical_SMILES	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c1c(c2O)C=CC(O1)(C)C
InChI	1/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3
InChI_3D	1S/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,16,1,26,2,13,14,3,18,17,6,4,7,10,15,19,11,5,12,8,9,20,30,27,31,32,28,29/E:(1,2)(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s5d7;s2;s3d10;s4d5;s4;d13;s5;;d16;s15;s6s18;s14;s17;s17;s20;s20;;s7s16;d15;s9s19;s8s20;s10;s12;s11s25;s1;s2;s3;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;s31;/rC:2.0679,.2339,0;3.052,.4113,0;2.3708,-1.4746,0;-3.4796,-.0028,0;-1.7419,-.0006,0;1.724,-.7051,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;3.6989,-.3581,0;3.3615,-1.305,0;-2.6142,.5039,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6142,-4.2573,0;-3.4807,-4.7565,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3463,-4.2557,0;-3.4817,-5.7565,0;-5.8108,-2.654,0;-6.9391,-.7061,0;4.9897,-1.8959,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;4.683,-.1806,0;-2.6169,1.5039,0;4.005,-2.0704,0;1.7461,.6166,0;3.2219,.8816,0;2.1988,-1.9441,0;-4.3475,1.005,0;-5.6491,.2459,0;-2.1814,-4.5077,0;.1715,.4697,0;.4924,-.087,0;.1707,-1.4782,0;-4.0959,-3.8229,0;-4.5967,-4.6884,0;-4.779,-4.0052,0;-3.9817,-5.756,0;-2.9817,-5.7569,0;-3.4821,-6.2565,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;5.077,-2.3882,0;4.9024,-1.4035,0;5.482,-1.8086,0;-2.1133,-3.2578,0;-3.1133,-3.2568,0;4.8522,.2899,0;-3.0506,1.7527,0;
Duplicates	ChEBI185538_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185538_s0.sdf