CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185185_s0 (99843)

Formula C₂₃H₂₄O₁₁

MW 476.44

InChIKey ROLSKYQOJWBOTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.47

logP 0.3615

PSA 168.28

MR 117.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.38328

PM7_Total_Energy_ev -6395.59304

PM7_Electronic_Energy_ev -54319.63438

PM7_Dipole_Debye 7.90208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 445.45

PM7_COSMO_Volue_cubic_ang 520.39

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 3.3687247643479297

OPENEYE_Name 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(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(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3

InChI_3D 1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21+,23+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,13,5,23,6,9,15,14,8,10,19,7,17,11,16,18,12,20,31,24,29,27,28,30,33,34,25,26,32/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s16;s17;s18;;;s19;d15;s8s14;s19s20;s11;s16;s17;s18;s23;s12s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;7.82,2.4985,0;-1.732,1.0005,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;.8675,-1.4978,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.1304,-3.2078,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.0831,-2.1921,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;1.3004,-1.748,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.6225,-3.1193,0;-4.7698,-.1048,0;

Duplicates ChEBI185185_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.sdf

Formula	C₂₃H₂₄O₁₁
MW	476.44
InChIKey	ROLSKYQOJWBOTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.47
logP	0.3615
PSA	168.28
MR	117.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.38328
PM7_Total_Energy_ev	-6395.59304
PM7_Electronic_Energy_ev	-54319.63438
PM7_Dipole_Debye	7.90208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	445.45
PM7_COSMO_Volue_cubic_ang	520.39
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	3.3687247643479297
OPENEYE_Name	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(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(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3
InChI_3D	1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21+,23+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,13,5,23,6,9,15,14,8,10,19,7,17,11,16,18,12,20,31,24,29,27,28,30,33,34,25,26,32/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s16;s17;s18;;;s19;d15;s8s14;s19s20;s11;s16;s17;s18;s23;s12s20;s9s21;s10s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1559,-3.2116,0;-2.1421,-3.0461,0;-.515,-2.444,0;-2.491,-2.1034,0;-.8639,-1.5013,0;7.82,2.4985,0;-1.732,1.0005,0;-3.6283,-.7734,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8536,-1.3262,0;.8675,-1.4978,0;.3635,-4.0799,0;-2.1293,-4.7961,0;.1304,-3.2078,0;-4.2782,-.0134,0;-.8653,-.5013,0;6.9552,3.0005,0;-.8675,1.5031,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3239,-3.6825,0;-2.634,-3.1361,0;-.0831,-2.1921,0;-2.9222,-2.3566,0;-.3718,-1.4127,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-4.0083,-1.0983,0;-3.2483,-.4484,0;1.3004,-1.748,0;.3657,-4.5799,0;-2.5605,-5.0492,0;.6225,-3.1193,0;-4.7698,-.1048,0;
Duplicates	ChEBI185185_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185185_s0.sdf