CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192035_s0 (105727)

Formula C₂₇H₃₀O₁₅

MW 594.52

InChIKey LFJUOZMJVFOFOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.65

logP -1.0961

PSA 238.2

MR 139.618

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.54798

PM7_Total_Energy_ev -8149.22256

PM7_Electronic_Energy_ev -81700.9669

PM7_Dipole_Debye 9.27787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 486.6

PM7_COSMO_Volue_cubic_ang 640.15

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.6170031591737546

OPENEYE_Name 5-hydroxy-2-[4-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(CO4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3

InChI_3D 1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3/t9-,14+,18-,19+,21+,22+,23+,26-,27+/m1/s1

AuxInfo 1/0/N:26,27,1,2,3,5,4,16,23,6,11,9,12,17,10,8,7,20,18,14,19,21,22,13,15,24,25,32,33,34,37,35,28,36,38,39,41,30,31,29,40,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;;d14;s8s13;s16s24;s23s25;s9;s12;s17;s18;s19;s20;s21;s22;s10s25;s11s27;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;3.0281,5.6293,0;3.6685,6.3973,0;4.6366,-2.8249,0;3.3675,4.6887,0;4.6585,6.2229,0;4.9866,-1.8826,0;4.3575,4.5142,0;6.3807,6.5339,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.008,5.2805,0;6.9528,2.9942,0;.8675,-1.4978,0;6.248,-5.179,0;3.7561,-4.4598,0;1.5118,4.7556,0;2.1512,7.2692,0;3.7734,-2.3201,0;3.3667,3.6887,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.9384,-2.1072,0;6.7547,-3.5197,0;5.444,-4.0645,0;2.7063,6.012,0;3.839,6.8674,0;4.3134,-3.2064,0;2.875,4.6027,0;4.6574,6.7229,0;4.4946,-1.7935,0;4.1856,4.0447,0;6.2918,7.0259,0;6.4695,6.0418,0;6.8727,6.6227,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3841,2.7412,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.7533,-4.9598,0;1.079,5.0059,0;2.1501,7.7692,0;3.339,-2.5676,0;2.9335,3.439,0;

Duplicates ChEBI192035_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.sdf

Formula	C₂₇H₃₀O₁₅
MW	594.52
InChIKey	LFJUOZMJVFOFOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.65
logP	-1.0961
PSA	238.2
MR	139.618
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.54798
PM7_Total_Energy_ev	-8149.22256
PM7_Electronic_Energy_ev	-81700.9669
PM7_Dipole_Debye	9.27787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	486.6
PM7_COSMO_Volue_cubic_ang	640.15
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.6170031591737546
OPENEYE_Name	5-hydroxy-2-[4-hydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-phenyl]-7-methoxy-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC)OC4C(C(C(CO4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3
InChI_3D	1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3/t9-,14+,18-,19+,21+,22+,23+,26-,27+/m1/s1
AuxInfo	1/0/N:26,27,1,2,3,5,4,16,23,6,11,9,12,17,10,8,7,20,18,14,19,21,22,13,15,24,25,32,33,34,37,35,28,36,38,39,41,30,31,29,40,42/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;;d14;s8s13;s16s24;s23s25;s9;s12;s17;s18;s19;s20;s21;s22;s10s25;s11s27;s15s24;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;3.0281,5.6293,0;3.6685,6.3973,0;4.6366,-2.8249,0;3.3675,4.6887,0;4.6585,6.2229,0;4.9866,-1.8826,0;4.3575,4.5142,0;6.3807,6.5339,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.008,5.2805,0;6.9528,2.9942,0;.8675,-1.4978,0;6.248,-5.179,0;3.7561,-4.4598,0;1.5118,4.7556,0;2.1512,7.2692,0;3.7734,-2.3201,0;3.3667,3.6887,0;5.2216,4.011,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.9384,-2.1072,0;6.7547,-3.5197,0;5.444,-4.0645,0;2.7063,6.012,0;3.839,6.8674,0;4.3134,-3.2064,0;2.875,4.6027,0;4.6574,6.7229,0;4.4946,-1.7935,0;4.1856,4.0447,0;6.2918,7.0259,0;6.4695,6.0418,0;6.8727,6.6227,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.3841,2.7412,0;1.3004,-1.748,0;6.6789,-5.4327,0;3.7533,-4.9598,0;1.079,5.0059,0;2.1501,7.7692,0;3.339,-2.5676,0;2.9335,3.439,0;
Duplicates	ChEBI192035_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192035_s0.sdf