CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184963_s0 (99649)

Formula C₂₄H₂₄O₁₃

MW 520.45

InChIKey ORAIMDQSZIUQPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.68

logP 0.3349

PSA 205.58

MR 124.363

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.96149

PM7_Total_Energy_ev -7109.59438

PM7_Electronic_Energy_ev -66034.10491

PM7_Dipole_Debye 1.89896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 447.17

PM7_COSMO_Volue_cubic_ang 563.31

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.2066017146087176

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C

InChI 1/C24H24O13/c1-9(26)34-23-20(32)18(30)16(8-25)36-24(23)37-22-19(31)17-13(29)6-11(27)7-15(17)35-21(22)10-3-4-12(28)14(5-10)33-2/h3-7,16,18,20,23-25,27-30,32H,8H2,1-2H3

InChI_3D 1S/C24H24O13/c1-9(26)34-23-20(32)18(30)16(8-25)36-24(23)37-22-19(31)17-13(29)6-11(27)7-15(17)35-21(22)10-3-4-12(28)14(5-10)33-2/h3-7,16,18,20,23-25,27-30,32H,8H2,1-2H3/t16-,18-,20+,23-,24+/m1/s1

AuxInfo 1/0/N:22,23,1,2,3,5,4,24,16,6,11,9,12,10,8,20,7,18,14,17,13,15,19,21,34,26,30,29,31,33,25,32,35,37,27,28,36/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s17;s17;s18;s19;s16;;s20;d14;d16;s8s13;s20s21;s9;s11;s12;s17;s18;s24;s10s23;s15s21;s16s19;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.254,-3.1884,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;2.2484,-4.1884,0;6.0895,4.5077,0;7.1015,-1.5314,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7572,-4.4617,0;5.5975,-5.5523,0;7.7523,-.7722,0;5.2216,4.011,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.3934,-3.1138,0;3.8441,-2.1668,0;2.7484,-4.1912,0;1.7484,-4.1856,0;2.2456,-4.6884,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.4811,-1.8568,0;6.7219,-1.206,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;3.7544,-4.9617,0;6.0284,-5.806,0;8.2438,-.8642,0;

Duplicates ChEBI184963_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.sdf

Formula	C₂₄H₂₄O₁₃
MW	520.45
InChIKey	ORAIMDQSZIUQPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.68
logP	0.3349
PSA	205.58
MR	124.363
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.96149
PM7_Total_Energy_ev	-7109.59438
PM7_Electronic_Energy_ev	-66034.10491
PM7_Dipole_Debye	1.89896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	447.17
PM7_COSMO_Volue_cubic_ang	563.31
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.2066017146087176
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C
InChI	1/C24H24O13/c1-9(26)34-23-20(32)18(30)16(8-25)36-24(23)37-22-19(31)17-13(29)6-11(27)7-15(17)35-21(22)10-3-4-12(28)14(5-10)33-2/h3-7,16,18,20,23-25,27-30,32H,8H2,1-2H3
InChI_3D	1S/C24H24O13/c1-9(26)34-23-20(32)18(30)16(8-25)36-24(23)37-22-19(31)17-13(29)6-11(27)7-15(17)35-21(22)10-3-4-12(28)14(5-10)33-2/h3-7,16,18,20,23-25,27-30,32H,8H2,1-2H3/t16-,18-,20+,23-,24+/m1/s1
AuxInfo	1/0/N:22,23,1,2,3,5,4,24,16,6,11,9,12,10,8,20,7,18,14,17,13,15,19,21,34,26,30,29,31,33,25,32,35,37,27,28,36/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s17;s17;s18;s19;s16;;s20;d14;d16;s8s13;s20s21;s9;s11;s12;s17;s18;s24;s10s23;s15s21;s16s19;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.254,-3.1884,0;4.626,-3.9666,0;5.6125,-3.8024,0;3.9861,-3.1982,0;5.9625,-2.8601,0;4.3361,-2.2559,0;2.2484,-4.1884,0;6.0895,4.5077,0;7.1015,-1.5314,0;2.5998,-1.5032,0;1.3909,-2.6835,0;2.6052,1.5109,0;5.3261,-2.0821,0;6.9528,2.9942,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7572,-4.4617,0;5.5975,-5.5523,0;7.7523,-.7722,0;5.2216,4.011,0;4.3408,-.5059,0;3.1229,-2.6933,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.7935,-4.4378,0;6.1042,-3.8929,0;3.6629,-3.5797,0;6.3934,-3.1138,0;3.8441,-2.1668,0;2.7484,-4.1912,0;1.7484,-4.1856,0;2.2456,-4.6884,0;6.3379,4.0737,0;5.8411,4.9416,0;6.5235,4.7561,0;7.4811,-1.8568,0;6.7219,-1.206,0;7.3841,2.7412,0;-1.2998,1.2518,0;.4343,-1.7476,0;3.7544,-4.9617,0;6.0284,-5.806,0;8.2438,-.8642,0;
Duplicates	ChEBI184963_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184963_s0.sdf