CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185807_s0 (100395)

Formula C₂₂H₂₄O₁₀

MW 448.43

InChIKey DBDVNEPYCHFXLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.26

logP 0.1812

PSA 166.14

MR 110.932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.60086

PM7_Total_Energy_ev -5977.94252

PM7_Electronic_Energy_ev -52493.45594

PM7_Dipole_Debye 6.2269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 407.73

PM7_COSMO_Volue_cubic_ang 496.15

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 3.2217861287235317

OPENEYE_Name (~{E})-1-[2-hydroxy-4-methoxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one

SMILES c1ccc(c(c1)C=CC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)OC)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)/C=C/c2ccccc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C22H24O10/c1-30-12-8-15(26)18(14(25)7-6-11-4-2-3-5-13(11)24)16(9-12)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3

InChI_3D 1S/C22H24O10/c1-30-12-8-15(26)18(14(25)7-6-11-4-2-3-5-13(11)24)16(9-12)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-6+/t17-,19-,20+,21+,22-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,13,14,5,6,22,7,10,9,15,11,12,19,8,17,16,18,20,30,25,23,26,28,27,29,32,31,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;s19;d15;s19s20;s9;s11;s16;s17;s18;s22;s12s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:1.6791,8.6774,0;2.6641,8.85,0;1.3306,7.74,0;3.3072,8.0774,0;4.1799,2.9521,0;2.8463,1.8421,0;1.9737,6.9674,0;2.5517,3.5519,0;2.9653,7.1322,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.6252,6.0301,0;2.2627,5.2597,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.463,1.4163,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;3.605,6.3637,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;1.3592,9.0617,0;2.8363,9.3194,0;.8378,7.6558,0;3.7997,8.1638,0;4.6727,3.037,0;2.6748,1.3724,0;1.1322,5.9467,0;2.7557,5.3431,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.3774,1.9089,0;5.5486,.9237,0;5.9557,1.5019,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0978,6.4486,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI185807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.sdf

Formula	C₂₂H₂₄O₁₀
MW	448.43
InChIKey	DBDVNEPYCHFXLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.26
logP	0.1812
PSA	166.14
MR	110.932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.60086
PM7_Total_Energy_ev	-5977.94252
PM7_Electronic_Energy_ev	-52493.45594
PM7_Dipole_Debye	6.2269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	407.73
PM7_COSMO_Volue_cubic_ang	496.15
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	3.2217861287235317
OPENEYE_Name	(~{E})-1-[2-hydroxy-4-methoxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)OC)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)/C=C/c2ccccc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C22H24O10/c1-30-12-8-15(26)18(14(25)7-6-11-4-2-3-5-13(11)24)16(9-12)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3
InChI_3D	1S/C22H24O10/c1-30-12-8-15(26)18(14(25)7-6-11-4-2-3-5-13(11)24)16(9-12)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-6+/t17-,19-,20+,21+,22-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,13,14,5,6,22,7,10,9,15,11,12,19,8,17,16,18,20,30,25,23,26,28,27,29,32,31,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d5s6;s5d8;d6s8;s7;w13;s8s14;;s16;s16;s17;s18;;s19;d15;s19s20;s9;s11;s16;s17;s18;s22;s12s20;s10s21;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;/rC:1.6791,8.6774,0;2.6641,8.85,0;1.3306,7.74,0;3.3072,8.0774,0;4.1799,2.9521,0;2.8463,1.8421,0;1.9737,6.9674,0;2.5517,3.5519,0;2.9653,7.1322,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;1.6252,6.0301,0;2.2627,5.2597,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.463,1.4163,0;-1.4725,3.1448,0;.9283,4.1555,0;0,2.0104,0;3.605,6.3637,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4778,1.2451,0;1.3592,9.0617,0;2.8363,9.3194,0;.8378,7.6558,0;3.7997,8.1638,0;4.6727,3.037,0;2.6748,1.3724,0;1.1322,5.9467,0;2.7557,5.3431,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.3774,1.9089,0;5.5486,.9237,0;5.9557,1.5019,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.0978,6.4486,0;4.3823,4.7446,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI185807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185807_s0.sdf