CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192006_s0 (105706)

Formula C₂₂H₂₂O₁₂

MW 478.41

InChIKey SWCFDHFIUQJCLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.52

logP -0.27

PSA 203.44

MR 112.816

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.89586

PM7_Total_Energy_ev -6541.48298

PM7_Electronic_Energy_ev -57855.04692

PM7_Dipole_Debye 4.21651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -1.076

PM7_COSMO_Area_square_ang 403.23

PM7_COSMO_Volue_cubic_ang 525.86

PM7_Electron_Affinity_ev 1.076

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 3.2797684758904775

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=Cc1ccc(cc1)O

InChI 1/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2

InChI_3D 1S/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2/b6-3-/t15-,18-,19+,20+,22+/m1/s1

AuxInfo 1/0/N:1,2,13,3,4,14,5,6,22,7,8,9,10,11,20,16,12,18,17,19,15,21,32,26,27,28,24,29,31,30,23,25,34,33/E:(1,2)(4,5)(7,8)(13,14)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;w13;s8;s14;;s17;s17;s18;s19;s20;d15;d16;s20s21;s9;s10;s11;s12;s17;s18;s22;s15s21;s16s19;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:6.4851,-1.1568,0;6.1855,.5522,0;7.4752,-.9832,0;7.1756,.7258,0;.2771,4.9147,0;1.9052,4.3149,0;5.8453,-.3882,0;.9192,4.1479,0;7.8254,-.041,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;2.8903,-.9063,0;0,2.0104,0;8.8104,.1317,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;6.3129,-1.6262,0;5.8639,.935,0;7.7951,-1.3675,0;7.3456,1.1959,0;-.2155,4.8291,0;2.2245,3.9301,0;4.6888,-1.0306,0;4.3897,.6754,0;-.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;9.1314,-.2517,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;

Duplicates ChEBI192006_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.sdf

Formula	C₂₂H₂₂O₁₂
MW	478.41
InChIKey	SWCFDHFIUQJCLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.52
logP	-0.27
PSA	203.44
MR	112.816
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.89586
PM7_Total_Energy_ev	-6541.48298
PM7_Electronic_Energy_ev	-57855.04692
PM7_Dipole_Debye	4.21651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-1.076
PM7_COSMO_Area_square_ang	403.23
PM7_COSMO_Volue_cubic_ang	525.86
PM7_Electron_Affinity_ev	1.076
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	3.2797684758904775
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=Cc1ccc(cc1)O
InChI	1/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2
InChI_3D	1S/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2/b6-3-/t15-,18-,19+,20+,22+/m1/s1
AuxInfo	1/0/N:1,2,13,3,4,14,5,6,22,7,8,9,10,11,20,16,12,18,17,19,15,21,32,26,27,28,24,29,31,30,23,25,34,33/E:(1,2)(4,5)(7,8)(13,14)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7;w13;s8;s14;;s17;s17;s18;s19;s20;d15;d16;s20s21;s9;s10;s11;s12;s17;s18;s22;s15s21;s16s19;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;s21;s22;s22;s26;s27;s28;s29;s30;s31;s32;/rC:6.4851,-1.1568,0;6.1855,.5522,0;7.4752,-.9832,0;7.1756,.7258,0;.2771,4.9147,0;1.9052,4.3149,0;5.8453,-.3882,0;.9192,4.1479,0;7.8254,-.041,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;2.8903,-.9063,0;0,2.0104,0;8.8104,.1317,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;6.3129,-1.6262,0;5.8639,.935,0;7.7951,-1.3675,0;7.3456,1.1959,0;-.2155,4.8291,0;2.2245,3.9301,0;4.6888,-1.0306,0;4.3897,.6754,0;-.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;9.1314,-.2517,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;
Duplicates	ChEBI192006_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192006_s0.sdf