CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186257_s0 (100801)

Formula C₂₅H₂₈O₁₂

MW 520.49

InChIKey LVEDADKAOUAIMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.51

logP 0.6731

PSA 166.51

MR 128.033

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.74018

PM7_Total_Energy_ev -6989.18959

PM7_Electronic_Energy_ev -66031.30882

PM7_Dipole_Debye 4.84223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 467.77

PM7_COSMO_Volue_cubic_ang 586.33

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.6998817522253384

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC

Canonical_SMILES COc1cc(OC)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OC)OC

InChI 1/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3

InChI_3D 1S/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3/t17-,19+,21+,22+,25+/m1/s1

AuxInfo 1/0/N:23,21,22,24,1,2,3,5,4,25,6,11,9,10,12,8,19,7,17,14,16,18,13,15,20,32,30,26,29,31,35,33,34,36,27,28,37/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s8s13;s19s20;s16;s17;s18;s25;s9s21;s10s22;s11s23;s12s24;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;.0012,-1.9973,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.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;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.1316,-1.4836,0;7.3724,-.8328,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI186257_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.sdf

Formula	C₂₅H₂₈O₁₂
MW	520.49
InChIKey	LVEDADKAOUAIMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.51
logP	0.6731
PSA	166.51
MR	128.033
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.74018
PM7_Total_Energy_ev	-6989.18959
PM7_Electronic_Energy_ev	-66031.30882
PM7_Dipole_Debye	4.84223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	467.77
PM7_COSMO_Volue_cubic_ang	586.33
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.6998817522253384
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Canonical_SMILES	COc1cc(OC)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OC)OC
InChI	1/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3
InChI_3D	1S/C25H28O12/c1-31-12-8-15(34-4)18-16(9-12)35-23(11-5-6-13(32-2)14(7-11)33-3)24(20(18)28)37-25-22(30)21(29)19(27)17(10-26)36-25/h5-9,17,19,21-22,25-27,29-30H,10H2,1-4H3/t17-,19+,21+,22+,25+/m1/s1
AuxInfo	1/0/N:23,21,22,24,1,2,3,5,4,25,6,11,9,10,12,8,19,7,17,14,16,18,13,15,20,32,30,26,29,31,35,33,34,36,27,28,37/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s8s13;s19s20;s16;s17;s18;s25;s9s21;s10s22;s11s23;s12s24;s15s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;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;6.9464,4.0016,0;7.8206,1.4931,0;-1.732,1.0005,0;.0012,-1.9973,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9485,3.0016,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.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;6.4464,4.0005,0;7.4464,4.0026,0;6.9454,4.5016,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;8.1316,-1.4836,0;7.3724,-.8328,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI186257_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186257_s0.sdf