CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5963 (2592)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey LNQCUTNLHUQZLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.05

logP 0.0757

PSA 197.74

MR 125.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.48559

PM7_Total_Energy_ev -7135.10942

PM7_Electronic_Energy_ev -62215.25962

PM7_Dipole_Debye 6.40216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 475.82

PM7_COSMO_Volue_cubic_ang 564.48

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.216709010339734

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

SMILES c1c(cc(c(c1O)OC)OC)c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3

InChI_3D 1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,24,13,4,14,7,6,8,9,19,5,15,17,10,16,18,11,12,20,33,28,25,31,29,30,32,35,36,37,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s14;;s16;s16;s17;s18;;;;s19;d15;s6s13;s19s20;s7;s10;s16;s17;s18;s24;s9s20;s8s21;s11s22;s12s23;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0759,-.5106,0;5.2044,-2.0109,0;0,1.0057,0;.868,-.4978,0;6.0791,-1.5158,0;;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;6.062,-3.5157,0;7.8112,-1.5204,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9418,-.0104,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;5.1988,-3.0108,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;.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;6.3144,-3.0841,0;5.8095,-3.9473,0;6.4936,-3.7681,0;8.06,-1.9541,0;7.5624,-1.0867,0;8.2449,-1.2716,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;6.9417,.4896,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI5963

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	LNQCUTNLHUQZLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.05
logP	0.0757
PSA	197.74
MR	125.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.48559
PM7_Total_Energy_ev	-7135.10942
PM7_Electronic_Energy_ev	-62215.25962
PM7_Dipole_Debye	6.40216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	475.82
PM7_COSMO_Volue_cubic_ang	564.48
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.216709010339734
OPENEYE_Name	5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1c(cc(c(c1O)OC)OC)c2coc3cc(c(c(c3c2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3
InChI_3D	1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,24,13,4,14,7,6,8,9,19,5,15,17,10,16,18,11,12,20,33,28,25,31,29,30,32,35,36,37,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;;s4d13;s5s14;;s16;s16;s17;s18;;;;s19;d15;s6s13;s19s20;s7;s10;s16;s17;s18;s24;s9s20;s8s21;s11s22;s12s23;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0759,-.5106,0;5.2044,-2.0109,0;0,1.0057,0;.868,-.4978,0;6.0791,-1.5158,0;;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;6.062,-3.5157,0;7.8112,-1.5204,0;-.8639,-1.5013,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;6.9418,-.0104,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;5.1988,-3.0108,0;6.9438,-2.0181,0;-.8653,-.5013,0;5.2073,.4943,0;3.9012,-1.7541,0;.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;6.3144,-3.0841,0;5.8095,-3.9473,0;6.4936,-3.7681,0;8.06,-1.9541,0;7.5624,-1.0867,0;8.2449,-1.2716,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;-4.0132,2.0862,0;-3.2503,1.4397,0;6.9417,.4896,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI5963
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5963.sdf