CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178119_s0 (94278)

Formula C₂₅H₂₈O₇

MW 440.49

InChIKey OHGAQNFIUCKPAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 4.3628

PSA 109.36

MR 125.622

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.18706

PM7_Total_Energy_ev -5514.76299

PM7_Electronic_Energy_ev -48773.58102

PM7_Dipole_Debye 4.49742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 445.69

PM7_COSMO_Volue_cubic_ang 523.35

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.91711873747495

OPENEYE_Name 1,6-dihydroxy-8-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one

SMILES c1c2c(c(c(c1O)OC)CC(C(=C)C)O)c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)OC

Canonical_SMILES COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)C[C@H](C(=C)C)O)OC

InChI 1/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3

InChI_3D 1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1

AuxInfo 1/0/N:19,20,14,18,21,22,15,23,24,1,2,17,16,6,5,25,10,9,7,8,3,4,11,13,12,30,28,29,26,31,32,27/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;;d14;d15;s16;s17;s17;;;s6s15;s5;s16s24;d13;s7s8;s10;s11;s25;s9s21;s12s22;s1;s2;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;3.4694,4.0079,0;-1.735,.9949,0;4.3363,3.5094,0;-2.5995,.4924,0;5.2015,4.0109,0;-3.467,.9898,0;-2.5966,-.5076,0;-.8638,-2.507,0;6.9475,.0016,0;-.8675,.4975,0;4.3398,1.5094,0;4.338,2.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;.8679,1.5079,0;5.338,2.5111,0;-.8653,-1.507,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;3.4686,4.5079,0;3.0368,3.7571,0;-1.7364,1.4949,0;4.9507,4.4435,0;5.4522,3.5783,0;5.634,4.2616,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6188,.9312,0;-1.1162,.0637,0;4.8398,1.5103,0;3.8398,1.5085,0;3.838,2.5085,0;6.0808,-2.0062,0;.4349,1.7579,0;5.5888,2.0785,0;

Duplicates ChEBI178119_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.sdf

Formula	C₂₅H₂₈O₇
MW	440.49
InChIKey	OHGAQNFIUCKPAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	4.3628
PSA	109.36
MR	125.622
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.18706
PM7_Total_Energy_ev	-5514.76299
PM7_Electronic_Energy_ev	-48773.58102
PM7_Dipole_Debye	4.49742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	445.69
PM7_COSMO_Volue_cubic_ang	523.35
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.91711873747495
OPENEYE_Name	1,6-dihydroxy-8-[(2~{R})-2-hydroxy-3-methyl-but-3-enyl]-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(c(c(c1O)OC)CC(C(=C)C)O)c(=O)c3c(o2)cc(c(c3O)CC=C(C)C)OC
Canonical_SMILES	COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)C[C@H](C(=C)C)O)OC
InChI	1/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3
InChI_3D	1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1
AuxInfo	1/0/N:19,20,14,18,21,22,15,23,24,1,2,17,16,6,5,25,10,9,7,8,3,4,11,13,12,30,28,29,26,31,32,27/E:(1,2)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;;d1s3;d2s4;s2d6;s1;d4s6;s5d10;s3s4;;;d14;d15;s16;s17;s17;;;s6s15;s5;s16s24;d13;s7s8;s10;s11;s25;s9s21;s12s22;s1;s2;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;3.4694,4.0079,0;-1.735,.9949,0;4.3363,3.5094,0;-2.5995,.4924,0;5.2015,4.0109,0;-3.467,.9898,0;-2.5966,-.5076,0;-.8638,-2.507,0;6.9475,.0016,0;-.8675,.4975,0;4.3398,1.5094,0;4.338,2.5094,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0813,-1.5062,0;.8679,1.5079,0;5.338,2.5111,0;-.8653,-1.507,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;3.4686,4.5079,0;3.0368,3.7571,0;-1.7364,1.4949,0;4.9507,4.4435,0;5.4522,3.5783,0;5.634,4.2616,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6188,.9312,0;-1.1162,.0637,0;4.8398,1.5103,0;3.8398,1.5085,0;3.838,2.5085,0;6.0808,-2.0062,0;.4349,1.7579,0;5.5888,2.0785,0;
Duplicates	ChEBI178119_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178119_s0.sdf