CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187553_s0 (101968)

Formula C₂₅H₂₈O₁₁

MW 504.49

InChIKey JSOXYCORCVOYKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

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 2

XLogP3 0

XLogP 1.01

logP 0.9729

PSA 157.28

MR 126.507

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.1312

PM7_Total_Energy_ev -6694.57515

PM7_Electronic_Energy_ev -63517.10216

PM7_Dipole_Debye 4.33215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 442.9

PM7_COSMO_Volue_cubic_ang 566.44

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.6841529996104403

OPENEYE_Name 3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-5-[(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(cc1c2coc3c(c2=O)c(cc(c3C)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)c(co3)c2ccc(c(c2)OC)OC)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H28O11/c1-11-15(32-3)8-17(35-25-23(30)22(29)21(28)18(9-26)36-25)19-20(27)13(10-34-24(11)19)12-5-6-14(31-2)16(7-12)33-4/h5-8,10,18,21-23,25-26,28-30H,9H2,1-4H3

InChI_3D 1S/C25H28O11/c1-11-15(32-3)8-17(35-25-23(30)22(29)21(28)18(9-26)36-25)19-20(27)13(10-34-24(11)19)12-5-6-14(31-2)16(7-12)33-4/h5-8,10,18,21-23,25-26,28-30H,9H2,1-4H3/t18-,21-,22+,23+,25-/m1/s1

AuxInfo 1/0/N:21,22,24,23,1,2,3,4,25,13,7,5,14,9,12,10,11,19,6,15,17,16,18,8,20,32,26,30,29,31,34,36,35,27,33,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;;s16;s16;s17;s18;s7;;;;s19;d15;s8s13;s19s20;s16;s17;s18;s25;s11s20;s9s22;s10s23;s12s24;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2075,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.9247,-4.5173,0;2.1066,-3.534,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI187553_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.sdf

Formula	C₂₅H₂₈O₁₁
MW	504.49
InChIKey	JSOXYCORCVOYKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
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	2
XLogP3	0
XLogP	1.01
logP	0.9729
PSA	157.28
MR	126.507
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.1312
PM7_Total_Energy_ev	-6694.57515
PM7_Electronic_Energy_ev	-63517.10216
PM7_Dipole_Debye	4.33215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	442.9
PM7_COSMO_Volue_cubic_ang	566.44
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.6841529996104403
OPENEYE_Name	3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-5-[(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(cc1c2coc3c(c2=O)c(cc(c3C)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)c(co3)c2ccc(c(c2)OC)OC)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O11/c1-11-15(32-3)8-17(35-25-23(30)22(29)21(28)18(9-26)36-25)19-20(27)13(10-34-24(11)19)12-5-6-14(31-2)16(7-12)33-4/h5-8,10,18,21-23,25-26,28-30H,9H2,1-4H3
InChI_3D	1S/C25H28O11/c1-11-15(32-3)8-17(35-25-23(30)22(29)21(28)18(9-26)36-25)19-20(27)13(10-34-24(11)19)12-5-6-14(31-2)16(7-12)33-4/h5-8,10,18,21-23,25-26,28-30H,9H2,1-4H3/t18-,21-,22+,23+,25-/m1/s1
AuxInfo	1/0/N:21,22,24,23,1,2,3,4,25,13,7,5,14,9,12,10,11,19,6,15,17,16,18,8,20,32,26,30,29,31,34,36,35,27,33,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s14;;s16;s16;s17;s18;s7;;;;s19;d15;s8s13;s19s20;s16;s17;s18;s25;s11s20;s9s22;s10s23;s12s24;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:4.3396,-1.5059,0;5.2021,-2.012,0;5.2134,-.0069,0;;4.3408,-.5059,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0747,-1.513,0;6.0848,-.5079,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;.8676,2.5138,0;6.9301,-3.0191,0;7.8168,-.5151,0;-2.3827,1.3736,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2075,0;.8675,-1.4978,0;6.9371,-2.0191,0;6.9528,-.0115,0;-1.5182,1.8762,0;3.9055,-1.7542,0;5.1993,-2.512,0;5.214,.4931,0;-.4327,-.2506,0;3.911,1.2524,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;6.4301,-3.0156,0;7.4301,-3.0227,0;6.9265,-3.5191,0;7.565,-.9471,0;8.0686,-.0831,0;8.2488,-.7669,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;1.9247,-4.5173,0;2.1066,-3.534,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI187553_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187553_s0.sdf