CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3556_t0 (1369)

Formula C₂₉H₂₆O₁₀

MW 534.52

InChIKey DGAZLNHJYDOWLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.78

logP 3.7823

PSA 151.98

MR 141.242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.53916

PM7_Total_Energy_ev -6864.27777

PM7_Electronic_Energy_ev -69584.57267

PM7_Dipole_Debye 4.50156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -2.165

PM7_COSMO_Area_square_ang 450.46

PM7_COSMO_Volue_cubic_ang 588.44

PM7_Electron_Affinity_ev 2.165

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 6.53

PM7_Global_Hardness_ev 3.265

PM7_Global_Softness_ev 0.30627871362940273

PM7_Chemical_Potential_ev -5.43

PM7_Electronigativity_ev 5.43

PM7_Back_Donation_Energy_ev -0.81625

PM7_Electrophilicity_ev 4.515298621745789

OPENEYE_Name 9,17-dihydroxy-5,21-bis[(2~{R})-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1,3,5,8,10,15,17,20,22-nonaene-7,19-dione

SMILES c1c2c3c4c5c(c6c3c(c1O)c(=O)c(c6CC(C)O)OC)c(c(c(=O)c5c(cc4OCO2)O)OC)CC(C)O

Canonical_SMILES COC1=C(C[C@H](O)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)C[C@H](O)C

InChI 1/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3

InChI_3D 1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m1/s1

AuxInfo 1/0/N:22,23,24,25,26,27,1,2,21,28,29,15,16,13,14,11,12,7,8,9,10,3,4,5,6,17,18,19,20,36,37,34,35,30,31,38,39,32,33/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)(34,35)(36,37)(38,39)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;d6s7;s5;s6;d1s3;d2s4;s1d9;s2d10;s7;s8;s9;s10;d15s17;d16s18;;;;;;s15;s16;s22s26;s23s27;d17;d18;s11s21;s12s21;s13;s14;s28;s29;s19s24;s20s25;s1;s2;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s35;s36;s37;/rC:;-2,-3.4641,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;1,-3.4641,0;1.5,-.866,0;-.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-1.5,-4.3301,0;2.5,-2.5981,0;1.5,-4.3301,0;2.5,-.866,0;0,-5.1962,0;3,-1.7321,0;1,-5.1962,0;-1.901,-.8413,0;4.366,-3.8301,0;3.5,-5.3301,0;4.5,-.866,0;1.375,-7.5777,0;3,-3.4641,0;2.5,-4.3301,0;3.866,-2.9641,0;2.5,-5.3301,0;3,0,0;-.5,-6.0622,0;-1,-.4074,0;-2.1235,-1.8162,0;1.5,.866,0;-2,-5.1962,0;4.7321,-2.4641,0;2.5,-6.3301,0;4,-1.7321,0;1.875,-6.7117,0;-.25,.433,0;-2.5,-3.4641,0;-2.401,-.8413,0;-2.0122,-.3539,0;3.933,-4.0801,0;4.799,-3.5801,0;4.616,-4.2631,0;3.5,-5.8301,0;3.5,-4.8301,0;4,-5.3301,0;4.067,-.616,0;4.933,-1.116,0;4.75,-.433,0;1.808,-7.8277,0;.942,-7.3277,0;1.125,-8.0107,0;2.567,-3.7141,0;3.25,-3.8971,0;3,-4.3301,0;2.5,-3.8301,0;3.616,-2.5311,0;2,-5.3301,0;1.25,1.299,0;-1.75,-5.6292,0;5.1651,-2.7141,0;2.933,-6.5801,0;

Duplicates ChEBI3556_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.sdf

Formula	C₂₉H₂₆O₁₀
MW	534.52
InChIKey	DGAZLNHJYDOWLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.78
logP	3.7823
PSA	151.98
MR	141.242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.53916
PM7_Total_Energy_ev	-6864.27777
PM7_Electronic_Energy_ev	-69584.57267
PM7_Dipole_Debye	4.50156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-2.165
PM7_COSMO_Area_square_ang	450.46
PM7_COSMO_Volue_cubic_ang	588.44
PM7_Electron_Affinity_ev	2.165
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	6.53
PM7_Global_Hardness_ev	3.265
PM7_Global_Softness_ev	0.30627871362940273
PM7_Chemical_Potential_ev	-5.43
PM7_Electronigativity_ev	5.43
PM7_Back_Donation_Energy_ev	-0.81625
PM7_Electrophilicity_ev	4.515298621745789
OPENEYE_Name	9,17-dihydroxy-5,21-bis[(2~{R})-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{18,23}]tricosa-1,3,5,8,10,15,17,20,22-nonaene-7,19-dione
SMILES	c1c2c3c4c5c(c6c3c(c1O)c(=O)c(c6CC(C)O)OC)c(c(c(=O)c5c(cc4OCO2)O)OC)CC(C)O
Canonical_SMILES	COC1=C(C[C@H](O)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)C[C@H](O)C
InChI	1/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3
InChI_3D	1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3/t10-,11-/m1/s1
AuxInfo	1/0/N:22,23,24,25,26,27,1,2,21,28,29,15,16,13,14,11,12,7,8,9,10,3,4,5,6,17,18,19,20,36,37,34,35,30,31,38,39,32,33/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)(34,35)(36,37)(38,39)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;d6s7;s5;s6;d1s3;d2s4;s1d9;s2d10;s7;s8;s9;s10;d15s17;d16s18;;;;;;s15;s16;s22s26;s23s27;d17;d18;s11s21;s12s21;s13;s14;s28;s29;s19s24;s20s25;s1;s2;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s35;s36;s37;/rC:;-2,-3.4641,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;1,-3.4641,0;1.5,-.866,0;-.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-1.5,-4.3301,0;2.5,-2.5981,0;1.5,-4.3301,0;2.5,-.866,0;0,-5.1962,0;3,-1.7321,0;1,-5.1962,0;-1.901,-.8413,0;4.366,-3.8301,0;3.5,-5.3301,0;4.5,-.866,0;1.375,-7.5777,0;3,-3.4641,0;2.5,-4.3301,0;3.866,-2.9641,0;2.5,-5.3301,0;3,0,0;-.5,-6.0622,0;-1,-.4074,0;-2.1235,-1.8162,0;1.5,.866,0;-2,-5.1962,0;4.7321,-2.4641,0;2.5,-6.3301,0;4,-1.7321,0;1.875,-6.7117,0;-.25,.433,0;-2.5,-3.4641,0;-2.401,-.8413,0;-2.0122,-.3539,0;3.933,-4.0801,0;4.799,-3.5801,0;4.616,-4.2631,0;3.5,-5.8301,0;3.5,-4.8301,0;4,-5.3301,0;4.067,-.616,0;4.933,-1.116,0;4.75,-.433,0;1.808,-7.8277,0;.942,-7.3277,0;1.125,-8.0107,0;2.567,-3.7141,0;3.25,-3.8971,0;3,-4.3301,0;2.5,-3.8301,0;3.616,-2.5311,0;2,-5.3301,0;1.25,1.299,0;-1.75,-5.6292,0;5.1651,-2.7141,0;2.933,-6.5801,0;
Duplicates	ChEBI3556_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3556_t0.sdf