CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187197_s0 (101640)

Formula C₂₇H₃₀O₁₁

MW 530.53

InChIKey MJCAZJRHCYZNAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.63

logP 2.3004

PSA 179.28

MR 137.184

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.45781

PM7_Total_Energy_ev -6968.45071

PM7_Electronic_Energy_ev -67915.29247

PM7_Dipole_Debye 1.34384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 479.92

PM7_COSMO_Volue_cubic_ang 606.27

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.908890156783411

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-(3-methylbut-2-enyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3

InChI_3D 1S/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3/t12-,20+,22+,23+,27+/m1/s1

AuxInfo 1/0/N:23,24,25,26,16,1,27,2,3,4,17,21,5,7,12,10,11,9,6,19,14,18,20,13,8,15,22,33,31,32,35,28,34,36,37,30,29,38/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;;d16;;s18;s18;s19;s20;s17;s17;s21;;s7s16;d14;s8s13;s21s22;s10;s11;s12;s18;s19;s20;s9s26;s15s22;s1;s2;s3;s4;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;1.7328,5.0141,0;2.5993,3.5144,0;7.752,-1.1582,0;6.9595,3.9941,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;6.9528,2.9942,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.4327,-.2506,0;.4342,3.7636,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;7.3724,-.8328,0;8.1316,-1.4836,0;8.0774,-.7786,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;.3676,2.5136,0;1.3676,2.514,0;4.7895,4.2626,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;

Duplicates ChEBI187197_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.sdf

Formula	C₂₇H₃₀O₁₁
MW	530.53
InChIKey	MJCAZJRHCYZNAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.63
logP	2.3004
PSA	179.28
MR	137.184
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.45781
PM7_Total_Energy_ev	-6968.45071
PM7_Electronic_Energy_ev	-67915.29247
PM7_Dipole_Debye	1.34384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	479.92
PM7_COSMO_Volue_cubic_ang	606.27
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.908890156783411
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-(3-methylbut-2-enyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)OC4C(C(C(C(O4)C)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3
InChI_3D	1S/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3/t12-,20+,22+,23+,27+/m1/s1
AuxInfo	1/0/N:23,24,25,26,16,1,27,2,3,4,17,21,5,7,12,10,11,9,6,19,14,18,20,13,8,15,22,33,31,32,35,28,34,36,37,30,29,38/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;s5;s6;d13s14;;d16;;s18;s18;s19;s20;s17;s17;s21;;s7s16;d14;s8s13;s21s22;s10;s11;s12;s18;s19;s20;s9s26;s15s22;s1;s2;s3;s4;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;s35;s36;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;1.7328,5.0141,0;2.5993,3.5144,0;7.752,-1.1582,0;6.9595,3.9941,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;6.9528,2.9942,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.4327,-.2506,0;.4342,3.7636,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;7.3724,-.8328,0;8.1316,-1.4836,0;8.0774,-.7786,0;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;.3676,2.5136,0;1.3676,2.514,0;4.7895,4.2626,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;
Duplicates	ChEBI187197_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187197_s0.sdf