CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185213_s0 (99867)

Formula C₂₅H₂₈O₁₄

MW 552.49

InChIKey HGPJRAPODVOCLC-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 -0.6

logP 0.0843

PSA 206.97

MR 132.079

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.03477

PM7_Total_Energy_ev -7579.44838

PM7_Electronic_Energy_ev -73923.8544

PM7_Dipole_Debye 4.04655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 468.12

PM7_COSMO_Volue_cubic_ang 605.47

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.108751129518072

OPENEYE_Name 7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-5,6,8-trimethoxy-3-[(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(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)c(c(c3OC)O)OC)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3/t12-,14-,16+,17+,25+/m1/s1

AuxInfo 1/0/N:21,22,24,23,1,2,3,25,4,7,8,19,5,17,14,16,18,11,13,9,6,12,10,15,20,34,29,32,26,31,33,30,35,36,38,37,28,27,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s6s13;s19s20;s7;s11;s16;s17;s18;s25;s8s21;s9s22;s10s23;s12s24;s15s20;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:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;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;6.0895,4.5077,0;.0012,-1.9973,0;.0014,3.0135,0;-1.732,-.0025,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-1.5182,1.8762,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;5.2216,4.011,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;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;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;-1.9504,1.6249,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI185213_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.sdf

Formula	C₂₅H₂₈O₁₄
MW	552.49
InChIKey	HGPJRAPODVOCLC-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	-0.6
logP	0.0843
PSA	206.97
MR	132.079
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.03477
PM7_Total_Energy_ev	-7579.44838
PM7_Electronic_Energy_ev	-73923.8544
PM7_Dipole_Debye	4.04655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	468.12
PM7_COSMO_Volue_cubic_ang	605.47
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.108751129518072
OPENEYE_Name	7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-5,6,8-trimethoxy-3-[(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(c(cc1c2c(c(=O)c3c(o2)c(c(c(c3OC)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC)c(c(c3OC)O)OC)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3
InChI_3D	1S/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3/t12-,14-,16+,17+,25+/m1/s1
AuxInfo	1/0/N:21,22,24,23,1,2,3,25,4,7,8,19,5,17,14,16,18,11,13,9,6,12,10,15,20,34,29,32,26,31,33,30,35,36,38,37,28,27,39/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s2;s3d7;s5;s6;d10;d9s11;s4;s5;d13s14;;s16;s16;s17;s18;;;;;s19;d14;s6s13;s19s20;s7;s11;s16;s17;s18;s25;s8s21;s9s22;s10s23;s12s24;s15s20;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:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;.868,-.4978,0;.868,1.5138,0;0,1.0057,0;;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;6.0895,4.5077,0;.0012,-1.9973,0;.0014,3.0135,0;-1.732,-.0025,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;-1.5182,1.8762,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;5.2216,4.011,0;.8675,-1.4978,0;.8676,2.5138,0;-.8653,-.5013,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;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;5.8411,4.9416,0;6.3379,4.0737,0;6.5235,4.7561,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;8.1316,-1.4836,0;7.3724,-.8328,0;7.3841,2.7412,0;-1.9504,1.6249,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI185213_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185213_s0.sdf