CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178561_s0 (94683)

Formula C₂₂H₂₈O₇

MW 404.46

InChIKey YHXRGUWLQJECEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.7506

PSA 86.61

MR 107.193

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.92938

PM7_Total_Energy_ev -5145.33647

PM7_Electronic_Energy_ev -44033.56292

PM7_Dipole_Debye 4.37929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.284

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 410.97

PM7_COSMO_Volue_cubic_ang 486.54

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.284

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.2068204242723235

OPENEYE_Name (~{R})-(3,4-dimethoxyphenyl)-[(3~{R},4~{R},5~{S})-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanol

SMILES c1cc(c(cc1C2C(C(CO2)C(c3ccc(c(c3)OC)OC)O)CO)OC)OC

Canonical_SMILES OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)[C@H](c1ccc(c(c1)OC)OC)O

InChI 1/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3

InChI_3D 1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1

AuxInfo 1/0/N:18,17,20,19,2,1,4,3,6,5,21,13,8,7,16,15,10,9,12,11,22,14,24,25,27,26,29,28,23/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s13;s14s15;;;;;s16;s8s15;s13s14;s21;s22;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;/rC:1.3164,2.6846,0;-.5236,-3.3235,0;1.8136,3.5523,0;-.4243,-4.3185,0;2.8194,1.8177,0;1.2024,-3.1462,0;1.8142,1.8173,0;.2851,-2.7352,0;2.8188,3.5527,0;.493,-4.7295,0;3.3268,2.6854,0;1.311,-4.1454,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.813,5.2847,0;-.1453,-7.0544,0;4.8271,1.8199,0;2.3259,-5.5491,0;2.7127,-.3666,0;.1814,-1.7406,0;.5008,1.5426,0;3.6905,-.5761,0;-.8132,-1.8442,0;3.3159,4.4204,0;.6668,-6.4709,0;4.3268,2.6858,0;2.2236,-4.5543,0;.8164,2.6844,0;-.9799,-3.119,0;1.5628,3.9848,0;-.8299,-4.6109,0;3.0683,1.384,0;1.6067,-2.852,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;2.3808,5.0333,0;3.2451,5.5362,0;2.5615,5.7169,0;-.4371,-6.6483,0;.1464,-7.4604,0;-.5514,-7.3461,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;1.8285,-5.6002,0;2.8232,-5.4979,0;2.377,-6.0464,0;2.8174,.1223,0;2.6079,-.8555,0;.6787,-1.6887,0;4.0256,-.2051,0;-1.1067,-1.4395,0;

Duplicates ChEBI178561_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.sdf

Formula	C₂₂H₂₈O₇
MW	404.46
InChIKey	YHXRGUWLQJECEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.7506
PSA	86.61
MR	107.193
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.92938
PM7_Total_Energy_ev	-5145.33647
PM7_Electronic_Energy_ev	-44033.56292
PM7_Dipole_Debye	4.37929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.284
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	410.97
PM7_COSMO_Volue_cubic_ang	486.54
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.284
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.2068204242723235
OPENEYE_Name	(~{R})-(3,4-dimethoxyphenyl)-[(3~{R},4~{R},5~{S})-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methanol
SMILES	c1cc(c(cc1C2C(C(CO2)C(c3ccc(c(c3)OC)OC)O)CO)OC)OC
Canonical_SMILES	OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)[C@H](c1ccc(c(c1)OC)OC)O
InChI	1/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3
InChI_3D	1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1
AuxInfo	1/0/N:18,17,20,19,2,1,4,3,6,5,21,13,8,7,16,15,10,9,12,11,22,14,24,25,27,26,29,28,23/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;s7;s13;s14s15;;;;;s16;s8s15;s13s14;s21;s22;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;s25;/rC:1.3164,2.6846,0;-.5236,-3.3235,0;1.8136,3.5523,0;-.4243,-4.3185,0;2.8194,1.8177,0;1.2024,-3.1462,0;1.8142,1.8173,0;.2851,-2.7352,0;2.8188,3.5527,0;.493,-4.7295,0;3.3268,2.6854,0;1.311,-4.1454,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.813,5.2847,0;-.1453,-7.0544,0;4.8271,1.8199,0;2.3259,-5.5491,0;2.7127,-.3666,0;.1814,-1.7406,0;.5008,1.5426,0;3.6905,-.5761,0;-.8132,-1.8442,0;3.3159,4.4204,0;.6668,-6.4709,0;4.3268,2.6858,0;2.2236,-4.5543,0;.8164,2.6844,0;-.9799,-3.119,0;1.5628,3.9848,0;-.8299,-4.6109,0;3.0683,1.384,0;1.6067,-2.852,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;2.3808,5.0333,0;3.2451,5.5362,0;2.5615,5.7169,0;-.4371,-6.6483,0;.1464,-7.4604,0;-.5514,-7.3461,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;1.8285,-5.6002,0;2.8232,-5.4979,0;2.377,-6.0464,0;2.8174,.1223,0;2.6079,-.8555,0;.6787,-1.6887,0;4.0256,-.2051,0;-1.1067,-1.4395,0;
Duplicates	ChEBI178561_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178561_s0.sdf