CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182888 (97815)

Formula C₁₅H₂₂O₈

MW 330.33

InChIKey ZZDVZVBAZHPHLY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP -1.5913

PSA 128.84

MR 78.014

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.96138

PM7_Total_Energy_ev -4500.96203

PM7_Electronic_Energy_ev -33635.11074

PM7_Dipole_Debye 2.62994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 324.68

PM7_COSMO_Volue_cubic_ang 391.43

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.492

PM7_Electronigativity_ev 4.492

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.2825864253393666

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-(2-hydroxyethyl)-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CCO)OC)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OCCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3

InChI_3D 1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:12,1,2,13,15,3,14,4,5,6,10,8,7,9,11,21,20,18,17,19,23,22,16/rA:45cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;s4;s10;s13;s10s11;s7;s8;s9;s14;s15;s5s11;s6s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2544,5.2628,0;5.1625,3.1078,0;-1.4725,3.1448,0;6.1487,3.2733,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1349,3.4387,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.7857,5.437,0;2.723,5.0885,0;2.4286,5.7314,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7664,0;6.2314,2.7802,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3098,3.9071,0;

Duplicates ChEBI182888

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.sdf

Formula	C₁₅H₂₂O₈
MW	330.33
InChIKey	ZZDVZVBAZHPHLY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	-1.5913
PSA	128.84
MR	78.014
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.96138
PM7_Total_Energy_ev	-4500.96203
PM7_Electronic_Energy_ev	-33635.11074
PM7_Dipole_Debye	2.62994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	324.68
PM7_COSMO_Volue_cubic_ang	391.43
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.492
PM7_Electronigativity_ev	4.492
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.2825864253393666
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[4-(2-hydroxyethyl)-2-methoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCO)OC)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OCCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3
InChI_3D	1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:12,1,2,13,15,3,14,4,5,6,10,8,7,9,11,21,20,18,17,19,23,22,16/rA:45cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;s4;s10;s13;s10s11;s7;s8;s9;s14;s15;s5s11;s6s12;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2544,5.2628,0;5.1625,3.1078,0;-1.4725,3.1448,0;6.1487,3.2733,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1349,3.4387,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.7857,5.437,0;2.723,5.0885,0;2.4286,5.7314,0;5.0797,3.601,0;5.2452,2.6147,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.066,3.7664,0;6.2314,2.7802,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.3098,3.9071,0;
Duplicates	ChEBI182888
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182888.sdf