CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185867_s0 (100451)

Formula C₂₅H₂₄O₁₅

MW 564.46

InChIKey CLJHAXXQLXXEAX-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.37

logP 0.5229

PSA 242.88

MR 131.803

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.67738

PM7_Total_Energy_ev -7823.0222

PM7_Electronic_Energy_ev -73717.00198

PM7_Dipole_Debye 2.68213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 476.25

PM7_COSMO_Volue_cubic_ang 603.05

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 3.0639085568326947

OPENEYE_Name 3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3-oxo-propanoic acid

SMILES c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)CC(=O)O)O)O

Canonical_SMILES COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)CC(=O)O)O

InChI 1/C25H24O15/c1-8-22(39-16(31)7-15(29)30)20(34)21(35)25(37-8)40-24-19(33)17-11(27)5-10(26)6-13(17)38-23(24)9-3-12(28)18(32)14(4-9)36-2/h3-6,8,20-22,25-28,32,34-35H,7H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H24O15/c1-8-22(39-16(31)7-15(29)30)20(34)21(35)25(37-8)40-24-19(33)17-11(27)5-10(26)6-13(17)38-23(24)9-3-12(28)18(32)14(4-9)36-2/h3-6,8,20-22,25-28,32,34-35H,7H2,1-2H3,(H,29,30)/t8-,20-,21+,22+,25+/m1/s1

AuxInfo 1/1/N:23,24,1,2,4,3,25,21,5,10,11,8,7,9,16,17,6,12,14,18,20,19,13,15,22,32,33,31,27,35,28,34,26,36,37,38,30,29,40,39/E:(29,30)/F:23,24,1,2,4,3,25,21,5,10,11,8,7,9,16,17,6,12,14,18,20,19,13,15,22,32,33,31,35,27,28,34,26,36,37,38,30,29,40,39/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s18;s18;s19;s20;s21;;s16s17;d14;d16;d17;s7s13;s21s22;s8;s10;s11;s12;s16;s18;s20;s9s24;s15s22;s17s19;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.0927,-7.6863,0;7.1098,-5.6864,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;4.3488,4.5014,0;7.1012,-6.6864,0;2.5998,-1.5032,0;6.2224,-8.1789,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;7.9544,-8.1937,0;3.7561,-4.4598,0;3.7734,-2.3201,0;5.2151,4.002,0;4.9893,-.8827,0;6.248,-5.179,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.6012,-6.6821,0;7.6012,-6.6907,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;7.9501,-8.6937,0;3.7533,-4.9598,0;3.339,-2.5676,0;

Duplicates ChEBI185867_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.sdf

Formula	C₂₅H₂₄O₁₅
MW	564.46
InChIKey	CLJHAXXQLXXEAX-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.37
logP	0.5229
PSA	242.88
MR	131.803
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.67738
PM7_Total_Energy_ev	-7823.0222
PM7_Electronic_Energy_ev	-73717.00198
PM7_Dipole_Debye	2.68213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	476.25
PM7_COSMO_Volue_cubic_ang	603.05
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	3.0639085568326947
OPENEYE_Name	3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-6-[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3-oxo-propanoic acid
SMILES	c1c(cc(c(c1O)O)OC)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)CC(=O)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)CC(=O)O)O
InChI	1/C25H24O15/c1-8-22(39-16(31)7-15(29)30)20(34)21(35)25(37-8)40-24-19(33)17-11(27)5-10(26)6-13(17)38-23(24)9-3-12(28)18(32)14(4-9)36-2/h3-6,8,20-22,25-28,32,34-35H,7H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H24O15/c1-8-22(39-16(31)7-15(29)30)20(34)21(35)25(37-8)40-24-19(33)17-11(27)5-10(26)6-13(17)38-23(24)9-3-12(28)18(32)14(4-9)36-2/h3-6,8,20-22,25-28,32,34-35H,7H2,1-2H3,(H,29,30)/t8-,20-,21+,22+,25+/m1/s1
AuxInfo	1/1/N:23,24,1,2,4,3,25,21,5,10,11,8,7,9,16,17,6,12,14,18,20,19,13,15,22,32,33,31,27,35,28,34,26,36,37,38,30,29,40,39/E:(29,30)/F:23,24,1,2,4,3,25,21,5,10,11,8,7,9,16,17,6,12,14,18,20,19,13,15,22,32,33,31,35,27,28,34,26,36,37,38,30,29,40,39/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;;s18;s18;s19;s20;s21;;s16s17;d14;d16;d17;s7s13;s21s22;s8;s10;s11;s12;s16;s18;s20;s9s24;s15s22;s17s19;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;s32;s33;s34;s35;s36;s37;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.0927,-7.6863,0;7.1098,-5.6864,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.752,-1.1582,0;4.3488,4.5014,0;7.1012,-6.6864,0;2.5998,-1.5032,0;6.2224,-8.1789,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;-.8675,1.5031,0;.8675,-1.4978,0;6.9552,3.0005,0;7.9544,-8.1937,0;3.7561,-4.4598,0;3.7734,-2.3201,0;5.2151,4.002,0;4.9893,-.8827,0;6.248,-5.179,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.6012,-6.6821,0;7.6012,-6.6907,0;6.9404,.4928,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.3876,2.7495,0;7.9501,-8.6937,0;3.7533,-4.9598,0;3.339,-2.5676,0;
Duplicates	ChEBI185867_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185867_s0.sdf