CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189887 (2532028)

Formula C₂₆H₄₀O₉

MW 496.6

InChIKey LOMGHKBBYBPTFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.3064

PSA 123.91

MR 129.804

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.17684

PM7_Total_Energy_ev -6391.04712

PM7_Electronic_Energy_ev -60354.47022

PM7_Dipole_Debye 3.62543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 527.14

PM7_COSMO_Volue_cubic_ang 608.1

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -5.213

PM7_Electronigativity_ev 5.213

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 3.259219117294315

OPENEYE_Name (2~{R},3~{S},4~{S},4~{a}~{R},10~{b}~{S})-8,10-dihexoxy-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one

SMILES c1c2c(c(c(c1OCCCCCC)OC)OCCCCCC)C3C(C(C(C(O3)CO)O)O)OC2=O

Canonical_SMILES CCCCCCOc1cc2C(=O)O[C@H]3[C@H](c2c(c1OC)OCCCCCC)O[C@@H]([C@H]([C@@H]3O)O)CO

InChI 1/C26H40O9/c1-4-6-8-10-12-32-17-14-16-19(23(22(17)31-3)33-13-11-9-7-5-2)24-25(35-26(16)30)21(29)20(28)18(15-27)34-24/h14,18,20-21,24-25,27-29H,4-13,15H2,1-3H3

InChI_3D 1S/C26H40O9/c1-4-6-8-10-12-32-17-14-16-19(23(22(17)31-3)33-13-11-9-7-5-2)24-25(35-26(16)30)21(29)20(28)18(15-27)34-24/h14,18,20-21,24-25,27-29H,4-13,15H2,1-3H3/t18-,20-,21+,24+,25-/m1/s1

AuxInfo 1/0/N:13,14,15,17,18,19,20,21,22,23,24,25,26,1,16,2,4,12,3,11,10,6,5,8,9,7,32,31,30,27,33,34,35,29,28/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s8;s9;s10;s11;;;;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;d7;s7s9;s8s12;s10;s11;s16;s6s15;s4s25;s5s26;s1;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;2.0203,1.7335,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;-3.9638,5.2238,0;-1.0194,-6.9331,0;-1.0075,-1.7299,0;4.221,-2.6249,0;-3.4698,4.3544,0;-.5158,-6.0692,0;-2.9758,3.4849,0;-.0122,-5.2052,0;-2.4819,2.6154,0;.4914,-4.3413,0;-1.9879,1.7459,0;.995,-3.4774,0;-1.4939,.8764,0;1.4986,-2.6134,0;1.5231,2.6011,0;3.0288,1.7326,0;3.5212,-.8973,0;4.3648,1.8382,0;6.3865,1.092,0;4.0428,-3.6089,0;-.0076,-1.7364,0;-1,.007,0;2.0022,-1.7495,0;.2628,1.3007,0;2.7673,-.4553,0;3.0288,.8539,0;5.0086,1.0233,0;5.4233,-.3502,0;5.002,-1.0756,0;-4.3985,4.9769,0;-3.529,5.4708,0;-4.2107,5.6586,0;-1.4514,-6.6813,0;-.5875,-7.1849,0;-1.2712,-7.3651,0;-1.0108,-2.2299,0;-1.0043,-1.2299,0;-1.5075,-1.7266,0;4.713,-2.714,0;3.729,-2.5358,0;-3.0351,4.6013,0;-3.9045,4.1074,0;-.0839,-6.321,0;-.9478,-5.8174,0;-2.5411,3.7319,0;-3.4106,3.2379,0;.4197,-5.457,0;-.4442,-4.9534,0;-2.0471,2.8624,0;-2.9166,2.3684,0;.9233,-4.5931,0;.0594,-4.0895,0;-1.5532,1.9929,0;-2.4226,1.4989,0;1.4269,-3.7292,0;.563,-3.2256,0;-1.9287,.6295,0;-1.0592,1.1234,0;1.9306,-2.8652,0;1.0666,-2.3616,0;4.7479,2.1596,0;6.8557,.9191,0;4.4244,-3.932,0;

Duplicates CHEMBL5189887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.sdf

Formula	C₂₆H₄₀O₉
MW	496.6
InChIKey	LOMGHKBBYBPTFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.3064
PSA	123.91
MR	129.804
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.17684
PM7_Total_Energy_ev	-6391.04712
PM7_Electronic_Energy_ev	-60354.47022
PM7_Dipole_Debye	3.62543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	527.14
PM7_COSMO_Volue_cubic_ang	608.1
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-5.213
PM7_Electronigativity_ev	5.213
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	3.259219117294315
OPENEYE_Name	(2~{R},3~{S},4~{S},4~{a}~{R},10~{b}~{S})-8,10-dihexoxy-3,4-dihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4~{a},10~{b}-tetrahydro-2~{H}-pyrano[3,2-c]isochromen-6-one
SMILES	c1c2c(c(c(c1OCCCCCC)OC)OCCCCCC)C3C(C(C(C(O3)CO)O)O)OC2=O
Canonical_SMILES	CCCCCCOc1cc2C(=O)O[C@H]3[C@H](c2c(c1OC)OCCCCCC)O[C@@H]([C@H]([C@@H]3O)O)CO
InChI	1/C26H40O9/c1-4-6-8-10-12-32-17-14-16-19(23(22(17)31-3)33-13-11-9-7-5-2)24-25(35-26(16)30)21(29)20(28)18(15-27)34-24/h14,18,20-21,24-25,27-29H,4-13,15H2,1-3H3
InChI_3D	1S/C26H40O9/c1-4-6-8-10-12-32-17-14-16-19(23(22(17)31-3)33-13-11-9-7-5-2)24-25(35-26(16)30)21(29)20(28)18(15-27)34-24/h14,18,20-21,24-25,27-29H,4-13,15H2,1-3H3/t18-,20-,21+,24+,25-/m1/s1
AuxInfo	1/0/N:13,14,15,17,18,19,20,21,22,23,24,25,26,1,16,2,4,12,3,11,10,6,5,8,9,7,32,31,30,27,33,34,35,29,28/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s2;s3;s8;s9;s10;s11;;;;s12;s13;s14;s17;s18;s19;s20;s21;s22;s23;s24;d7;s7s9;s8s12;s10;s11;s16;s6s15;s4s25;s5s26;s1;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;1.5058,-.8814,0;.4981,-.8737,0;2.0203,1.7335,0;3.0202,-.024,0;3.5288,.8513,0;4.5383,.8534,0;5.0414,-.0275,0;4.5328,-.9029,0;-3.9638,5.2238,0;-1.0194,-6.9331,0;-1.0075,-1.7299,0;4.221,-2.6249,0;-3.4698,4.3544,0;-.5158,-6.0692,0;-2.9758,3.4849,0;-.0122,-5.2052,0;-2.4819,2.6154,0;.4914,-4.3413,0;-1.9879,1.7459,0;.995,-3.4774,0;-1.4939,.8764,0;1.4986,-2.6134,0;1.5231,2.6011,0;3.0288,1.7326,0;3.5212,-.8973,0;4.3648,1.8382,0;6.3865,1.092,0;4.0428,-3.6089,0;-.0076,-1.7364,0;-1,.007,0;2.0022,-1.7495,0;.2628,1.3007,0;2.7673,-.4553,0;3.0288,.8539,0;5.0086,1.0233,0;5.4233,-.3502,0;5.002,-1.0756,0;-4.3985,4.9769,0;-3.529,5.4708,0;-4.2107,5.6586,0;-1.4514,-6.6813,0;-.5875,-7.1849,0;-1.2712,-7.3651,0;-1.0108,-2.2299,0;-1.0043,-1.2299,0;-1.5075,-1.7266,0;4.713,-2.714,0;3.729,-2.5358,0;-3.0351,4.6013,0;-3.9045,4.1074,0;-.0839,-6.321,0;-.9478,-5.8174,0;-2.5411,3.7319,0;-3.4106,3.2379,0;.4197,-5.457,0;-.4442,-4.9534,0;-2.0471,2.8624,0;-2.9166,2.3684,0;.9233,-4.5931,0;.0594,-4.0895,0;-1.5532,1.9929,0;-2.4226,1.4989,0;1.4269,-3.7292,0;.563,-3.2256,0;-1.9287,.6295,0;-1.0592,1.1234,0;1.9306,-2.8652,0;1.0666,-2.3616,0;4.7479,2.1596,0;6.8557,.9191,0;4.4244,-3.932,0;
Duplicates	CHEMBL5189887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189887.sdf