CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191528_s0 (105319)

Formula C₂₇H₃₂O₁₄

MW 580.54

InChIKey MSTIUVOQDAVXIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.89

logP 0.6903

PSA 184.97

MR 141.017

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.75993

PM7_Total_Energy_ev -7878.2488

PM7_Electronic_Energy_ev -79968.83703

PM7_Dipole_Debye 3.27944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 504.63

PM7_COSMO_Volue_cubic_ang 642.25

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.003990956826138

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[(2~{S},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(c3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

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

InChI 1/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3

InChI_3D 1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3/t14-,16-,18+,19+,27+/m1/s1

AuxInfo 1/0/N:21,22,23,25,24,26,1,2,3,27,4,7,8,19,5,17,14,16,18,13,9,6,15,11,10,12,20,34,32,28,31,33,35,36,37,39,38,40,30,29,41/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;;;;s19;d14;s6s13;s19s20;s16;s17;s18;s27;s7s21;s8s22;s9s23;s10s24;s11s25;s12s26;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;6.0895,4.5077,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;4.4077,-4.0885,0;6.248,-5.179,0;3.5055,-4.1602,0;8.4028,-.3989,0;6.9528,2.9942,0;5.2216,4.011,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;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;4.205,-2.5725,0;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;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.1316,-1.4836,0;7.3724,-.8328,0;4.4049,-4.5885,0;6.6789,-5.4327,0;3.0135,-4.0711,0;8.8943,-.491,0;

Duplicates ChEBI191528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.sdf

Formula	C₂₇H₃₂O₁₄
MW	580.54
InChIKey	MSTIUVOQDAVXIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.89
logP	0.6903
PSA	184.97
MR	141.017
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.75993
PM7_Total_Energy_ev	-7878.2488
PM7_Electronic_Energy_ev	-79968.83703
PM7_Dipole_Debye	3.27944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	504.63
PM7_COSMO_Volue_cubic_ang	642.25
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.003990956826138
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[(2~{S},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(c3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)c(c(c3OC)OC)OC)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3
InChI_3D	1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3/t14-,16-,18+,19+,27+/m1/s1
AuxInfo	1/0/N:21,22,23,25,24,26,1,2,3,27,4,7,8,19,5,17,14,16,18,13,9,6,15,11,10,12,20,34,32,28,31,33,35,36,37,39,38,40,30,29,41/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d9;d10s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;;;;s19;d14;s6s13;s19s20;s16;s17;s18;s27;s7s21;s8s22;s9s23;s10s24;s11s25;s12s26;s15s20;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;6.0895,4.5077,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;4.4077,-4.0885,0;6.248,-5.179,0;3.5055,-4.1602,0;8.4028,-.3989,0;6.9528,2.9942,0;5.2216,4.011,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;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;4.205,-2.5725,0;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;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;8.1316,-1.4836,0;7.3724,-.8328,0;4.4049,-4.5885,0;6.6789,-5.4327,0;3.0135,-4.0711,0;8.8943,-.491,0;
Duplicates	ChEBI191528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191528_s0.sdf