CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190792_s0 (104681)

Formula C₂₄H₂₆O₁₁

MW 490.46

InChIKey JLBQQIIUCLCTGX-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.34

logP 0.9951

PSA 172.21

MR 118.704

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.56287

PM7_Total_Energy_ev -6546.30046

PM7_Electronic_Energy_ev -58663.76175

PM7_Dipole_Debye 3.62863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 445.1

PM7_COSMO_Volue_cubic_ang 542.22

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.9846499519288545

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R})-2-(3-hydroxyphenyl)-5-methoxy-6,8-dimethyl-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)C2CC(=O)c3c(c(c(c(c3OC)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)O2

Canonical_SMILES COc1c(C)c(O[C@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c(c2c1C(=O)C[C@@H](O2)c1cccc(c1)O)C

InChI 1/C24H26O11/c1-9-19(34-24-18(29)16(27)17(28)22(35-24)23(30)31)10(2)21-15(20(9)32-3)13(26)8-14(33-21)11-5-4-6-12(25)7-11/h4-7,14,16-18,22,24-25,27-29H,8H2,1-3H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H26O11/c1-9-19(34-24-18(29)16(27)17(28)22(35-24)23(30)31)10(2)21-15(20(9)32-3)13(26)8-14(33-21)11-5-4-6-12(25)7-11/h4-7,14,16-18,22,24-25,27-29H,8H2,1-3H3,(H,30,31)/t14-,16-,17+,18+,22+,24+/m1/s1

AuxInfo 1/1/N:23,22,24,1,2,3,4,15,8,7,6,10,13,16,5,19,18,20,12,11,9,17,14,21,29,25,32,31,33,26,30,35,27,34,28/E:(30,31)/F:23,22,24,1,2,3,4,15,8,7,6,10,13,16,5,19,18,20,12,11,9,17,14,21,29,25,32,31,33,30,26,35,27,34,28/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;;d5s7;d3s4;s5d8;d7s8;s5;;s13;s6s15;s14;s17;s18;s19;s20;s7;s8;;d13;d14;s9s16;s17s21;s10;s14;s18;s19;s20;s12s21;s11s24;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-3.3877,3.4229,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.7195,2.4796,0;-4.3602,1.7051,0;-4.009,.7688,0;-3.0235,.5991,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;.0012,-1.9973,0;2.5998,-1.5032,0;-2.4048,3.6073,0;2.6052,1.5109,0;-2.7274,2.3177,0;6.1476,3.23,0;-4.0387,4.1819,0;-5.868,.8167,0;-3.9986,-.9812,0;-3.3608,-.3423,0;-1.5182,1.8762,0;.8675,-1.4978,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.1547,2.7257,0;-4.6847,2.0855,0;-4.5007,.6781,0;-2.589,.3517,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;6.3192,3.6996,0;-3.8729,4.6536,0;-6.3032,1.0628,0;-4.4301,-1.2338,0;-3.0375,-.7237,0;

Duplicates ChEBI190792_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.sdf

Formula	C₂₄H₂₆O₁₁
MW	490.46
InChIKey	JLBQQIIUCLCTGX-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.34
logP	0.9951
PSA	172.21
MR	118.704
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.56287
PM7_Total_Energy_ev	-6546.30046
PM7_Electronic_Energy_ev	-58663.76175
PM7_Dipole_Debye	3.62863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	445.1
PM7_COSMO_Volue_cubic_ang	542.22
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.9846499519288545
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R})-2-(3-hydroxyphenyl)-5-methoxy-6,8-dimethyl-4-oxo-chroman-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)C2CC(=O)c3c(c(c(c(c3OC)C)OC4C(C(C(C(O4)C(=O)O)O)O)O)C)O2
Canonical_SMILES	COc1c(C)c(O[C@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c(c2c1C(=O)C[C@@H](O2)c1cccc(c1)O)C
InChI	1/C24H26O11/c1-9-19(34-24-18(29)16(27)17(28)22(35-24)23(30)31)10(2)21-15(20(9)32-3)13(26)8-14(33-21)11-5-4-6-12(25)7-11/h4-7,14,16-18,22,24-25,27-29H,8H2,1-3H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H26O11/c1-9-19(34-24-18(29)16(27)17(28)22(35-24)23(30)31)10(2)21-15(20(9)32-3)13(26)8-14(33-21)11-5-4-6-12(25)7-11/h4-7,14,16-18,22,24-25,27-29H,8H2,1-3H3,(H,30,31)/t14-,16-,17+,18+,22+,24+/m1/s1
AuxInfo	1/1/N:23,22,24,1,2,3,4,15,8,7,6,10,13,16,5,19,18,20,12,11,9,17,14,21,29,25,32,31,33,26,30,35,27,34,28/E:(30,31)/F:23,22,24,1,2,3,4,15,8,7,6,10,13,16,5,19,18,20,12,11,9,17,14,21,29,25,32,31,33,30,26,35,27,34,28/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;;;d5s7;d3s4;s5d8;d7s8;s5;;s13;s6s15;s14;s17;s18;s19;s20;s7;s8;;d13;d14;s9s16;s17s21;s10;s14;s18;s19;s20;s12s21;s11s24;s1;s2;s3;s4;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;/rC:3.5228,3.6512,0;3.1823,2.7109,0;4.5129,3.8245,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;.868,1.5138,0;;1.7374,1.0057,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;-3.3877,3.4229,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.7195,2.4796,0;-4.3602,1.7051,0;-4.009,.7688,0;-3.0235,.5991,0;-2.3827,1.3736,0;.8676,2.5138,0;-1.5143,-.8772,0;.0012,-1.9973,0;2.5998,-1.5032,0;-2.4048,3.6073,0;2.6052,1.5109,0;-2.7274,2.3177,0;6.1476,3.23,0;-4.0387,4.1819,0;-5.868,.8167,0;-3.9986,-.9812,0;-3.3608,-.3423,0;-1.5182,1.8762,0;.8675,-1.4978,0;3.2013,4.0341,0;2.6898,2.6247,0;4.6831,4.2947,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-4.1547,2.7257,0;-4.6847,2.0855,0;-4.5007,.6781,0;-2.589,.3517,0;-2.0594,.9921,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;.251,-2.4305,0;-.2486,-1.5642,0;-.4319,-2.2471,0;6.3192,3.6996,0;-3.8729,4.6536,0;-6.3032,1.0628,0;-4.4301,-1.2338,0;-3.0375,-.7237,0;
Duplicates	ChEBI190792_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190792_s0.sdf