CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191712_s0 (105473)

Formula C₂₃H₂₄O₁₃

MW 508.43

InChIKey QVSFLYHKWZYAHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.3

logP -0.2273

PSA 208.74

MR 121.118

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.81193

PM7_Total_Energy_ev -6985.67867

PM7_Electronic_Energy_ev -64079.65623

PM7_Dipole_Debye 4.58665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 434.75

PM7_COSMO_Volue_cubic_ang 525.77

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 2.9941297768658632

OPENEYE_Name 5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-methoxy-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(cc3O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC

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

InChI 1/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

InChI_3D 1S/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15-,17+,18+,23+/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,5,9,10,11,8,19,6,17,14,16,18,13,12,7,15,20,33,27,28,29,31,24,30,32,34,35,26,25,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;;;s19;d14;s7s13;s19s20;s9;s10;s11;s16;s17;s18;s23;s8s21;s12s22;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/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;0,1.0057,0;.868,1.5138,0;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;6.9595,3.9941,0;.0014,3.0135,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9528,2.9942,0;.8676,2.5138,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.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;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;8.1316,-1.4836,0;7.3724,-.8328,0;4.7895,4.2626,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;

Duplicates ChEBI191712_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.sdf

Formula	C₂₃H₂₄O₁₃
MW	508.43
InChIKey	QVSFLYHKWZYAHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.3
logP	-0.2273
PSA	208.74
MR	121.118
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.81193
PM7_Total_Energy_ev	-6985.67867
PM7_Electronic_Energy_ev	-64079.65623
PM7_Dipole_Debye	4.58665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	434.75
PM7_COSMO_Volue_cubic_ang	525.77
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	2.9941297768658632
OPENEYE_Name	5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-8-methoxy-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(cc3O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3OC)O)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3
InChI_3D	1S/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15-,17+,18+,23+/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,5,9,10,11,8,19,6,17,14,16,18,13,12,7,15,20,33,27,28,29,31,24,30,32,34,35,26,25,36/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;s5;s6;d13s14;;s16;s16;s17;s18;;;s19;d14;s7s13;s19s20;s9;s10;s11;s16;s17;s18;s23;s8s21;s12s22;s15s20;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/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;0,1.0057,0;.868,1.5138,0;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;6.9595,3.9941,0;.0014,3.0135,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;5.2216,4.011,0;.8675,-1.4978,0;-.8675,1.5031,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;8.4028,-.3989,0;6.9528,2.9942,0;.8676,2.5138,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;-.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;6.4595,3.9975,0;7.4595,3.9908,0;6.9629,4.4941,0;-.2484,2.5804,0;.2513,3.4466,0;-.4317,3.2633,0;8.1316,-1.4836,0;7.3724,-.8328,0;4.7895,4.2626,0;1.3004,-1.748,0;-1.2998,1.2518,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;8.8943,-.491,0;
Duplicates	ChEBI191712_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191712_s0.sdf