CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186491_s0 (101018)

Formula C₂₄H₂₆O₁₁

MW 490.46

InChIKey PMHWEGVKSVMZAG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.93

logP 0.6645

PSA 157.28

MR 121.541

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.32072

PM7_Total_Energy_ev -6544.44326

PM7_Electronic_Energy_ev -55788.53131

PM7_Dipole_Debye 1.30091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 472.14

PM7_COSMO_Volue_cubic_ang 539.85

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 3.0696473659069197

OPENEYE_Name 3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(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(cc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3

InChI_3D 1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3/t19-,21-,22+,23+,24-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,24,13,6,7,14,9,8,10,11,12,19,15,17,16,18,20,31,25,29,28,30,33,34,35,26,32,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;s6d13;s7s14;;s16;s16;s17;s18;;;;s19;d15;s8s13;s19s20;s16;s17;s18;s24;s12s20;s9s21;s10s22;s11s23;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8066,-1.5102,0;4.3377,-4.2688,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9414,-2.0117,0;5.2043,-3.7699,0;-.8653,-.5013,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;4.0882,-3.8355,0;4.5871,-4.7021,0;3.9043,-4.5183,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI186491_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.sdf

Formula	C₂₄H₂₆O₁₁
MW	490.46
InChIKey	PMHWEGVKSVMZAG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.93
logP	0.6645
PSA	157.28
MR	121.541
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.32072
PM7_Total_Energy_ev	-6544.44326
PM7_Electronic_Energy_ev	-55788.53131
PM7_Dipole_Debye	1.30091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	472.14
PM7_COSMO_Volue_cubic_ang	539.85
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	3.0696473659069197
OPENEYE_Name	3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(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(cc1c2coc3cc(c(cc3c2=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3
InChI_3D	1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3/t19-,21-,22+,23+,24-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,24,13,6,7,14,9,8,10,11,12,19,15,17,16,18,20,31,25,29,28,30,33,34,35,26,32,27/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;d5s7;s2;s3d9;s4;s5d11;;s6d13;s7s14;;s16;s16;s17;s18;;;;s19;d15;s8s13;s19s20;s16;s17;s18;s24;s12s20;s9s21;s10s22;s11s23;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;/rC:5.2089,-.0095,0;6.0758,-.508,0;4.3396,-1.5111,0;.868,-.4978,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0746,-1.5132,0;5.2064,-2.0199,0;;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;7.8066,-1.5102,0;4.3377,-4.2688,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5999,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9414,-2.0117,0;5.2043,-3.7699,0;-.8653,-.5013,0;5.2095,.4905,0;6.5087,-.2579,0;3.9055,-1.7593,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;7.5559,-1.0777,0;8.0574,-1.9428,0;8.2392,-1.2595,0;4.0882,-3.8355,0;4.5871,-4.7021,0;3.9043,-4.5183,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-4.0132,2.0862,0;-3.2503,1.4397,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI186491_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186491_s0.sdf