CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187556_s0 (101971)

Formula C₂₄H₂₆O₁₄

MW 538.46

InChIKey AMJOONKCBORCKA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1

logP -0.2187

PSA 217.97

MR 127.61

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.42378

PM7_Total_Energy_ev -7430.11642

PM7_Electronic_Energy_ev -70335.81033

PM7_Dipole_Debye 9.19962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 456.72

PM7_COSMO_Volue_cubic_ang 584.6

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 3.149773788150808

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)c(c(c3OC)O)OC)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3

InChI_3D 1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17+,24-/m1/s1

AuxInfo 1/0/N:21,23,22,1,2,3,24,4,8,7,19,5,17,9,14,16,18,11,13,6,12,10,15,20,34,28,32,29,25,31,33,30,35,37,36,27,26,38/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;s19;d14;s6s13;s19s20;s8;s9;s11;s16;s17;s18;s24;s7s21;s10s22;s12s23;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;/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;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;7.8154,2.4883,0;.0014,3.0135,0;-1.732,-.0025,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-1.5182,1.8762,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9528,2.9942,0;.8676,2.5138,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;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;7.5625,2.057,0;8.0683,2.9197,0;8.2467,2.2354,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;8.1316,-1.4836,0;7.3724,-.8328,0;5.6556,4.2593,0;1.3004,-1.748,0;-1.9504,1.6249,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI187556_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.sdf

Formula	C₂₄H₂₆O₁₄
MW	538.46
InChIKey	AMJOONKCBORCKA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1
logP	-0.2187
PSA	217.97
MR	127.61
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.42378
PM7_Total_Energy_ev	-7430.11642
PM7_Electronic_Energy_ev	-70335.81033
PM7_Dipole_Debye	9.19962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	456.72
PM7_COSMO_Volue_cubic_ang	584.6
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	3.149773788150808
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,8-dimethoxy-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3O)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)c(c(c3OC)O)OC)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3
InChI_3D	1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17+,24-/m1/s1
AuxInfo	1/0/N:21,23,22,1,2,3,24,4,8,7,19,5,17,9,14,16,18,11,13,6,12,10,15,20,34,28,32,29,25,31,33,30,35,37,36,27,26,38/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;s19;d14;s6s13;s19s20;s8;s9;s11;s16;s17;s18;s24;s7s21;s10s22;s12s23;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;s34;/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;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;7.8154,2.4883,0;.0014,3.0135,0;-1.732,-.0025,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-1.5182,1.8762,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9528,2.9942,0;.8676,2.5138,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;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;7.5625,2.057,0;8.0683,2.9197,0;8.2467,2.2354,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;8.1316,-1.4836,0;7.3724,-.8328,0;5.6556,4.2593,0;1.3004,-1.748,0;-1.9504,1.6249,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI187556_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187556_s0.sdf