CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179864_s0 (95787)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey QELFZYXMLJAILU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.14

logP -0.4162

PSA 197.37

MR 108.486

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.89848

PM7_Total_Energy_ev -6123.4706

PM7_Electronic_Energy_ev -51510.16929

PM7_Dipole_Debye 3.99078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 404.22

PM7_COSMO_Volue_cubic_ang 493.55

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.69

PM7_Global_Hardness_ev 3.845

PM7_Global_Softness_ev 0.26007802340702213

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.96125

PM7_Electrophilicity_ev 3.01986488946684

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

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(c(c2)O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1-7,16,18-24,26-30H,8H2

InChI_3D 1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1-7,16,18-24,26-30H,8H2/b4-2+/t16-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,13,2,14,3,4,5,21,6,10,8,15,9,11,12,19,7,17,16,18,20,31,26,24,22,25,27,29,28,30,32,23/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;s16;s16;s17;s18;s19;d15;s19s20;s8;s9;s10;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:-2.0733,5.4035,0;-3.0601,5.2409,0;-1.7864,3.6923,0;4.1799,2.9521,0;2.8463,1.8421,0;-1.4347,4.6339,0;2.5517,3.5519,0;-3.4117,4.2992,0;-2.7766,3.5201,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;.2908,4.926,0;.9283,4.1555,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.2627,5.2597,0;0,2.0104,0;-4.3984,4.1367,0;-3.1265,2.5833,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.8984,5.8719,0;-3.3777,5.6271,0;-1.467,3.3075,0;4.6727,3.037,0;2.6748,1.3724,0;.465,5.3946,0;.754,3.6868,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.7155,4.5233,0;-3.6196,2.5006,0;4.9704,1.3307,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates ChEBI179864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	QELFZYXMLJAILU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.14
logP	-0.4162
PSA	197.37
MR	108.486
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.89848
PM7_Total_Energy_ev	-6123.4706
PM7_Electronic_Energy_ev	-51510.16929
PM7_Dipole_Debye	3.99078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	404.22
PM7_COSMO_Volue_cubic_ang	493.55
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.69
PM7_Global_Hardness_ev	3.845
PM7_Global_Softness_ev	0.26007802340702213
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.96125
PM7_Electrophilicity_ev	3.01986488946684
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(c(c2)O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1-7,16,18-24,26-30H,8H2
InChI_3D	1S/C21H22O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1-7,16,18-24,26-30H,8H2/b4-2+/t16-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,13,2,14,3,4,5,21,6,10,8,15,9,11,12,19,7,17,16,18,20,31,26,24,22,25,27,29,28,30,32,23/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;s16;s16;s17;s18;s19;d15;s19s20;s8;s9;s10;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:-2.0733,5.4035,0;-3.0601,5.2409,0;-1.7864,3.6923,0;4.1799,2.9521,0;2.8463,1.8421,0;-1.4347,4.6339,0;2.5517,3.5519,0;-3.4117,4.2992,0;-2.7766,3.5201,0;3.8369,2.0128,0;3.5424,3.7226,0;2.1987,2.6108,0;.2908,4.926,0;.9283,4.1555,0;1.9143,4.3224,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.2627,5.2597,0;0,2.0104,0;-4.3984,4.1367,0;-3.1265,2.5833,0;4.4778,1.2451,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;1.2132,2.441,0;-1.8984,5.8719,0;-3.3777,5.6271,0;-1.467,3.3075,0;4.6727,3.037,0;2.6748,1.3724,0;.465,5.3946,0;.754,3.6868,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-4.7155,4.5233,0;-3.6196,2.5006,0;4.9704,1.3307,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	ChEBI179864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179864_s0.sdf