CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179867_s0 (95788)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey GUVPHHLUFIQDHV-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 -0.69

logP -0.4162

PSA 197.37

MR 108.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.77448

PM7_Total_Energy_ev -6123.29204

PM7_Electronic_Energy_ev -51523.62728

PM7_Dipole_Debye 5.13662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 491.3

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.904378350778657

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(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)c2ccc(c(c2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2

InChI_3D 1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+/t15-,17-,18+,19+,21+/m1/s1

AuxInfo 1/0/N:13,1,2,14,3,4,5,21,6,7,15,8,9,10,19,11,17,16,18,12,20,31,22,24,25,26,27,29,28,30,23,32/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;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:6.5564,6.8723,0;4.1799,2.9521,0;7.5414,7.0449,0;3.8369,2.0128,0;6.8511,5.1624,0;6.208,5.9349,0;3.5424,3.7226,0;8.1845,6.2724,0;2.8463,1.8421,0;7.8426,5.3272,0;2.5517,3.5519,0;2.1987,2.6108,0;5.2222,5.7666,0;4.8752,4.8287,0;3.8894,4.6604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.2508,5.4299,0;0,2.0104,0;9.1695,6.445,0;2.5034,.9027,0;8.4824,4.5586,0;1.9143,4.3224,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;6.2365,7.2566,0;4.6727,3.037,0;7.7136,7.5143,0;4.1574,1.6289,0;6.6768,4.6937,0;4.9029,6.1513,0;5.1945,4.444,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.341,6.9147,0;2.8244,.5194,0;8.9751,4.6435,0;1.4213,4.2389,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI179867_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	GUVPHHLUFIQDHV-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	-0.69
logP	-0.4162
PSA	197.37
MR	108.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.77448
PM7_Total_Energy_ev	-6123.29204
PM7_Electronic_Energy_ev	-51523.62728
PM7_Dipole_Debye	5.13662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	491.3
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.904378350778657
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(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)c2ccc(c(c2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2
InChI_3D	1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+/t15-,17-,18+,19+,21+/m1/s1
AuxInfo	1/0/N:13,1,2,14,3,4,5,21,6,7,15,8,9,10,19,11,17,16,18,12,20,31,22,24,25,26,27,29,28,30,23,32/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;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:6.5564,6.8723,0;4.1799,2.9521,0;7.5414,7.0449,0;3.8369,2.0128,0;6.8511,5.1624,0;6.208,5.9349,0;3.5424,3.7226,0;8.1845,6.2724,0;2.8463,1.8421,0;7.8426,5.3272,0;2.5517,3.5519,0;2.1987,2.6108,0;5.2222,5.7666,0;4.8752,4.8287,0;3.8894,4.6604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.2508,5.4299,0;0,2.0104,0;9.1695,6.445,0;2.5034,.9027,0;8.4824,4.5586,0;1.9143,4.3224,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;6.2365,7.2566,0;4.6727,3.037,0;7.7136,7.5143,0;4.1574,1.6289,0;6.6768,4.6937,0;4.9029,6.1513,0;5.1945,4.444,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.341,6.9147,0;2.8244,.5194,0;8.9751,4.6435,0;1.4213,4.2389,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI179867_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179867_s0.sdf