CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184526_s0 (99232)

Formula C₂₃H₂₄O₁₀

MW 460.44

InChIKey FDWSXKASPIDPGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.6559

PSA 148.05

MR 115.049

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.99997

PM7_Total_Energy_ev -6099.53334

PM7_Electronic_Energy_ev -52594.27042

PM7_Dipole_Debye 3.4957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 436.27

PM7_COSMO_Volue_cubic_ang 516.08

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 3.056279103053435

OPENEYE_Name 5,6-dimethoxy-2-phenyl-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 c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)OC)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O10/c1-29-21-15(32-23-20(28)19(27)18(26)16(10-24)33-23)9-14-17(22(21)30-2)12(25)8-13(31-14)11-6-4-3-5-7-11/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3

InChI_3D 1S/C23H24O10/c1-29-21-15(32-23-20(28)19(27)18(26)16(10-24)33-23)9-14-17(22(21)30-2)12(25)8-13(31-14)11-6-4-3-5-7-11/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20+,23-/m1/s1

AuxInfo 1/0/N:22,21,1,2,3,4,5,13,6,23,7,15,14,9,10,19,8,17,16,18,12,11,20,30,24,28,27,29,33,32,25,31,26/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;;;s19;d15;s9s14;s19s20;s16;s17;s18;s23;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;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;.0012,-1.9973,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5998,-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;.8675,-1.4978,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;-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 ChEBI184526_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.sdf

Formula	C₂₃H₂₄O₁₀
MW	460.44
InChIKey	FDWSXKASPIDPGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.6559
PSA	148.05
MR	115.049
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.99997
PM7_Total_Energy_ev	-6099.53334
PM7_Electronic_Energy_ev	-52594.27042
PM7_Dipole_Debye	3.4957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	436.27
PM7_COSMO_Volue_cubic_ang	516.08
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	3.056279103053435
OPENEYE_Name	5,6-dimethoxy-2-phenyl-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	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)OC)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O10/c1-29-21-15(32-23-20(28)19(27)18(26)16(10-24)33-23)9-14-17(22(21)30-2)12(25)8-13(31-14)11-6-4-3-5-7-11/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3
InChI_3D	1S/C23H24O10/c1-29-21-15(32-23-20(28)19(27)18(26)16(10-24)33-23)9-14-17(22(21)30-2)12(25)8-13(31-14)11-6-4-3-5-7-11/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20+,23-/m1/s1
AuxInfo	1/0/N:22,21,1,2,3,4,5,13,6,23,7,15,14,9,10,19,8,17,16,18,12,11,20,30,24,28,27,29,33,32,25,31,26/E:(4,5)(6,7)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;;;s19;d15;s9s14;s19s20;s16;s17;s18;s23;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;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;.0012,-1.9973,0;-1.732,-.0025,0;-3.6317,1.763,0;2.5998,-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;.8675,-1.4978,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;-1.9814,-.4359,0;-1.4827,.4309,0;-2.1654,.2469,0;-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	ChEBI184526_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184526_s0.sdf