CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10285 (4696)

Formula C₂₅H₃₂O₈

MW 460.52

InChIKey KPKGKOASFCAMGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.4112

PSA 133.52

MR 126.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.33575

PM7_Total_Energy_ev -5865.6961

PM7_Electronic_Energy_ev -54827.61683

PM7_Dipole_Debye 4.29027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 448.35

PM7_COSMO_Volue_cubic_ang 555.72

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.727384165651644

OPENEYE_Name 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-propan-1-one

SMILES c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)C)OC)C(=O)C(C)C)O)O)C)OC)C(=O)C(C)C

Canonical_SMILES COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC

InChI 1/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3

InChI_3D 1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3

AuxInfo 1/0/N:17,18,19,20,15,16,21,22,23,24,25,3,4,5,6,1,2,13,14,11,12,9,10,7,8,26,27,30,31,28,29,32,33/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;;;s5s6;s13s17s18;s14s19s20;d13;d14;s9;s10;s11;s12;s7s21;s8s22;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;/rC:;4.3376,2.4873,0;-.8675,1.5027,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;4.3464,3.4873,0;.8675,.4975,0;3.47,1.9899,0;0,2.0104,0;2.6025,3.5027,0;0,-1,0;5.2006,1.9822,0;-2.3856,2.3732,0;3.4943,5.7449,0;1.7321,-2,0;.366,-2.366,0;6.5645,1.6081,0;6.9386,2.9719,0;-2.5995,.495,0;5.2234,4.9809,0;1.735,2.0001,0;.866,-1.5,0;6.0696,2.4771,0;-.866,-1.5,0;5.1947,.9822,0;1.7328,-.0038,0;3.4656,.9899,0;0,3.0104,0;1.7394,4.0078,0;-1.7328,-.0038,0;5.2161,3.9809,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.9943,5.7405,0;2.9944,5.7494,0;3.4988,6.2449,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;6.999,1.8555,0;6.13,1.3607,0;6.8119,1.1736,0;6.6911,3.4064,0;7.186,2.5375,0;7.3731,3.2194,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;5.7234,4.9772,0;4.7234,4.9845,0;5.2271,5.4808,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;5.8222,2.9115,0;2.1662,.2456,0;3.0315,.7418,0;-.433,3.2604,0;1.7424,4.5078,0;

Duplicates ChEBI10285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.sdf

Formula	C₂₅H₃₂O₈
MW	460.52
InChIKey	KPKGKOASFCAMGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.4112
PSA	133.52
MR	126.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.33575
PM7_Total_Energy_ev	-5865.6961
PM7_Electronic_Energy_ev	-54827.61683
PM7_Dipole_Debye	4.29027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	448.35
PM7_COSMO_Volue_cubic_ang	555.72
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.727384165651644
OPENEYE_Name	1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-propan-1-one
SMILES	c1(c(c(c(c(c1O)Cc2c(c(c(c(c2O)C)OC)C(=O)C(C)C)O)O)C)OC)C(=O)C(C)C
Canonical_SMILES	COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC
InChI	1/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3
InChI_3D	1S/C25H32O8/c1-10(2)18(26)16-22(30)14(20(28)12(5)24(16)32-7)9-15-21(29)13(6)25(33-8)17(23(15)31)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3
AuxInfo	1/0/N:17,18,19,20,15,16,21,22,23,24,25,3,4,5,6,1,2,13,14,11,12,9,10,7,8,26,27,30,31,28,29,32,33/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;;;s5s6;s13s17s18;s14s19s20;d13;d14;s9;s10;s11;s12;s7s21;s8s22;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s29;s30;s31;/rC:;4.3376,2.4873,0;-.8675,1.5027,0;3.4788,3.995,0;.8675,1.5027,0;2.6025,2.4976,0;-.8675,.4975,0;4.3464,3.4873,0;.8675,.4975,0;3.47,1.9899,0;0,2.0104,0;2.6025,3.5027,0;0,-1,0;5.2006,1.9822,0;-2.3856,2.3732,0;3.4943,5.7449,0;1.7321,-2,0;.366,-2.366,0;6.5645,1.6081,0;6.9386,2.9719,0;-2.5995,.495,0;5.2234,4.9809,0;1.735,2.0001,0;.866,-1.5,0;6.0696,2.4771,0;-.866,-1.5,0;5.1947,.9822,0;1.7328,-.0038,0;3.4656,.9899,0;0,3.0104,0;1.7394,4.0078,0;-1.7328,-.0038,0;5.2161,3.9809,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;3.9943,5.7405,0;2.9944,5.7494,0;3.4988,6.2449,0;1.4821,-2.433,0;1.9821,-1.567,0;2.1651,-2.25,0;.799,-2.616,0;-.067,-2.116,0;.116,-2.799,0;6.999,1.8555,0;6.13,1.3607,0;6.8119,1.1736,0;6.6911,3.4064,0;7.186,2.5375,0;7.3731,3.2194,0;-2.8489,.0616,0;-2.3502,.9284,0;-3.0329,.7444,0;5.7234,4.9772,0;4.7234,4.9845,0;5.2271,5.4808,0;1.9837,1.5664,0;1.4863,2.4339,0;1.116,-1.067,0;5.8222,2.9115,0;2.1662,.2456,0;3.0315,.7418,0;-.433,3.2604,0;1.7424,4.5078,0;
Duplicates	ChEBI10285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10285.sdf