CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184663_s0 (99360)

Formula C₂₅H₂₈O₁₄

MW 552.49

InChIKey WKSRJSLONFSQMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP 0.0843

PSA 206.97

MR 132.079

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.94867

PM7_Total_Energy_ev -7579.64971

PM7_Electronic_Energy_ev -69568.68219

PM7_Dipole_Debye 1.48374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 513.03

PM7_COSMO_Volue_cubic_ang 589.75

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.55

PM7_Global_Hardness_ev 3.775

PM7_Global_Softness_ev 0.26490066225165565

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -0.94375

PM7_Electrophilicity_ev 3.276910728476821

OPENEYE_Name 5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3,6-dimethoxy-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 c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc(c4cc(OC)c(c(c4)OC)O)c(c(=O)c3c(c2OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H28O14/c1-33-11-5-9(6-12(34-2)16(11)27)22-24(36-4)19(30)15-10(37-22)7-13(23(35-3)18(15)29)38-25-21(32)20(31)17(28)14(8-26)39-25/h5-7,14,17,20-21,25-29,31-32H,8H2,1-4H3

InChI_3D 1S/C25H28O14/c1-33-11-5-9(6-12(34-2)16(11)27)22-24(36-4)19(30)15-10(37-22)7-13(23(35-3)18(15)29)38-25-21(32)20(31)17(28)14(8-26)39-25/h5-7,14,17,20-21,25-29,31-32H,8H2,1-4H3/t14-,17-,20+,21+,25-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,25,4,6,7,8,9,19,5,11,17,10,14,16,18,13,12,15,20,34,30,32,29,26,31,33,36,37,38,39,27,35,28/E:(1,2)(5,6)(11,12)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s6s13;s19s20;s10;s11;s16;s17;s18;s25;s9s20;s7s21;s8s22;s12s23;s15s24;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;4.3488,4.5014,0;7.8117,1.4882,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;6.9552,3.0005,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;6.9563,3.5005,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI184663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.sdf

Formula	C₂₅H₂₈O₁₄
MW	552.49
InChIKey	WKSRJSLONFSQMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	0.0843
PSA	206.97
MR	132.079
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.94867
PM7_Total_Energy_ev	-7579.64971
PM7_Electronic_Energy_ev	-69568.68219
PM7_Dipole_Debye	1.48374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	513.03
PM7_COSMO_Volue_cubic_ang	589.75
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.55
PM7_Global_Hardness_ev	3.775
PM7_Global_Softness_ev	0.26490066225165565
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-0.94375
PM7_Electrophilicity_ev	3.276910728476821
OPENEYE_Name	5-hydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-3,6-dimethoxy-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	c1c(cc(c(c1OC)O)OC)c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(c4cc(OC)c(c(c4)OC)O)c(c(=O)c3c(c2OC)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O14/c1-33-11-5-9(6-12(34-2)16(11)27)22-24(36-4)19(30)15-10(37-22)7-13(23(35-3)18(15)29)38-25-21(32)20(31)17(28)14(8-26)39-25/h5-7,14,17,20-21,25-29,31-32H,8H2,1-4H3
InChI_3D	1S/C25H28O14/c1-33-11-5-9(6-12(34-2)16(11)27)22-24(36-4)19(30)15-10(37-22)7-13(23(35-3)18(15)29)38-25-21(32)20(31)17(28)14(8-26)39-25/h5-7,14,17,20-21,25-29,31-32H,8H2,1-4H3/t14-,17-,20+,21+,25-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,25,4,6,7,8,9,19,5,11,17,10,14,16,18,13,12,15,20,34,30,32,29,26,31,33,36,37,38,39,27,35,28/E:(1,2)(5,6)(11,12)(33,34)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;d3s5;s1;d2;s3;d5;d7s8;d9s10;s4;s5;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s6s13;s19s20;s10;s11;s16;s17;s18;s25;s9s20;s7s21;s8s22;s12s23;s15s24;s1;s2;s3;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;s34;/rC:4.344,2.5014,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;5.2157,3.002,0;6.0797,1.4974,0;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;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;4.3488,4.5014,0;7.8117,1.4882,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;6.9552,3.0005,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;5.2151,4.002,0;6.9431,.9928,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;7.564,1.9226,0;8.0594,1.0539,0;8.2461,1.736,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;6.9563,3.5005,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI184663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184663_s0.sdf