CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178685_s0 (94796)

Formula C₂₂H₂₈O₁₂

MW 484.46

InChIKey HONDCAIBTDBEKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.19

logP -1.7986

PSA 198.76

MR 113.52

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.3852

PM7_Total_Energy_ev -6623.14926

PM7_Electronic_Energy_ev -63267.7894

PM7_Dipole_Debye 1.89531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 395.22

PM7_COSMO_Volue_cubic_ang 531.67

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.8068595716198126

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(4,8-dihydroxy-6-methyl-1-naphthyl)oxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(c2c(c1O)cc(cc2O)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O

Canonical_SMILES Cc1cc(O)c2c(c1)c(O)ccc2O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3

InChI_3D 1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3/t12-,14+,16-,17+,18-,19-,20-,21+,22+/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,11,22,7,5,8,10,12,9,18,6,13,15,14,16,17,19,20,25,26,27,28,30,29,31,32,23,34,33,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d3s4;s1d5;s2d6;d4s6;;s11;s12;;s14;s13;s14;s15;s16;s17;s7;s18;s11s19;s18s20;s8;s10;s12;s13;s14;s15;s16;s17;s9s20;s19s22;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.859,4.5139,0;5.8678,4.6844,0;6.9175,1.8645,0;5.2811,1.2594,0;6.5648,2.8032,0;5.5734,2.9724,0;6.2725,1.0903,0;7.2123,3.5725,0;5.2301,3.9134,0;4.9349,2.2028,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;6.6188,.1522,0;1.5589,3.3794,0;0,2.0104,0;3.0314,4.5138,0;8.1979,3.4031,0;3.9494,2.3723,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;1.5686,7.6723,0;2.5912,.7997,0;4.8839,5.854,0;4.2446,4.0831,0;1.2132,2.441,0;7.1776,4.8992,0;5.6941,5.1532,0;7.4105,1.7811,0;4.9613,.8751,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;7.0879,.3253,0;6.1497,-.021,0;6.7919,-.3169,0;2.0281,3.2065,0;1.0898,3.5522,0;8.5176,3.7875,0;3.6296,1.988,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;1.0763,7.7601,0;2.9122,.4164,0;5.2049,6.2373,0;

Duplicates ChEBI178685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.sdf

Formula	C₂₂H₂₈O₁₂
MW	484.46
InChIKey	HONDCAIBTDBEKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.19
logP	-1.7986
PSA	198.76
MR	113.52
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.3852
PM7_Total_Energy_ev	-6623.14926
PM7_Electronic_Energy_ev	-63267.7894
PM7_Dipole_Debye	1.89531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	395.22
PM7_COSMO_Volue_cubic_ang	531.67
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.8068595716198126
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[(4,8-dihydroxy-6-methyl-1-naphthyl)oxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(c2c(c1O)cc(cc2O)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O
Canonical_SMILES	Cc1cc(O)c2c(c1)c(O)ccc2O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3
InChI_3D	1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3/t12-,14+,16-,17+,18-,19-,20-,21+,22+/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,11,22,7,5,8,10,12,9,18,6,13,15,14,16,17,19,20,25,26,27,28,30,29,31,32,23,34,33,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d3s4;s1d5;s2d6;d4s6;;s11;s12;;s14;s13;s14;s15;s16;s17;s7;s18;s11s19;s18s20;s8;s10;s12;s13;s14;s15;s16;s17;s9s20;s19s22;s1;s2;s3;s4;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s28;s29;s30;s31;s32;/rC:6.859,4.5139,0;5.8678,4.6844,0;6.9175,1.8645,0;5.2811,1.2594,0;6.5648,2.8032,0;5.5734,2.9724,0;6.2725,1.0903,0;7.2123,3.5725,0;5.2301,3.9134,0;4.9349,2.2028,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0314,6.5242,0;2.1639,6.0267,0;.8675,.4975,0;3.8989,6.0267,0;2.1639,5.0215,0;.8675,1.5027,0;3.8989,5.0215,0;6.6188,.1522,0;1.5589,3.3794,0;0,2.0104,0;3.0314,4.5138,0;8.1979,3.4031,0;3.9494,2.3723,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;4.155,7.8658,0;1.5686,7.6723,0;2.5912,.7997,0;4.8839,5.854,0;4.2446,4.0831,0;1.2132,2.441,0;7.1776,4.8992,0;5.6941,5.1532,0;7.4105,1.7811,0;4.9613,.8751,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.7104,6.9075,0;1.6714,5.9403,0;1.0376,.0273,0;4.069,6.4969,0;1.6717,5.1093,0;1.3597,1.4149,0;4.3912,5.1093,0;7.0879,.3253,0;6.1497,-.021,0;6.7919,-.3169,0;2.0281,3.2065,0;1.0898,3.5522,0;8.5176,3.7875,0;3.6296,1.988,0;-1.9551,-1.2359,0;.9521,-1.8113,0;3.9835,8.3355,0;1.0763,7.7601,0;2.9122,.4164,0;5.2049,6.2373,0;
Duplicates	ChEBI178685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178685_s0.sdf