CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181643_s0 (97114)

Formula C₁₆H₂₄O₉

MW 360.36

InChIKey REHZVRNVHQFBAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.96

logP -1.7068

PSA 149.07

MR 84.244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.01497

PM7_Total_Energy_ev -4945.87144

PM7_Electronic_Energy_ev -37490.32166

PM7_Dipole_Debye 3.12862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 362.22

PM7_COSMO_Volue_cubic_ang 413.45

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.071975613300779

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

SMILES c1cc(c(cc1C(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O

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

InChI 1/C16H24O9/c1-23-11-4-8(2-3-10(11)19)9(5-17)7-24-16-15(22)14(21)13(20)12(6-18)25-16/h2-4,9,12-22H,5-7H2,1H3

InChI_3D 1S/C16H24O9/c1-23-11-4-8(2-3-10(11)19)9(5-17)7-24-16-15(22)14(21)13(20)12(6-18)25-16/h2-4,9,12-22H,5-7H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1

AuxInfo 1/0/N:12,1,2,3,14,13,15,4,16,5,6,10,8,7,9,11,23,22,18,20,19,21,24,25,17/rA:49cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;s10;;;s4s14s15;s10s11;s5;s7;s8;s9;s13;s14;s6s12;s11s15;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:3.7179,2.7275,0;4.6548,2.3776,0;4.3202,4.3547,0;3.5467,3.7127,0;5.4283,3.0196,0;5.2649,4.0114,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9723,4.303,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;6.3651,2.6698,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;6.0344,4.6501,0;1.2132,2.441,0;3.3332,2.4081,0;4.7383,1.8847,0;4.2346,4.8473,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.7987,3.8341,0;7.1458,4.7719,0;7.4412,4.1294,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;6.4478,2.1767,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.0888,6.2793,0;

Duplicates ChEBI181643_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.sdf

Formula	C₁₆H₂₄O₉
MW	360.36
InChIKey	REHZVRNVHQFBAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.96
logP	-1.7068
PSA	149.07
MR	84.244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.01497
PM7_Total_Energy_ev	-4945.87144
PM7_Electronic_Energy_ev	-37490.32166
PM7_Dipole_Debye	3.12862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	362.22
PM7_COSMO_Volue_cubic_ang	413.45
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.071975613300779
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S})-3-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)propoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C(CO)COC2C(C(C(C(O2)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@H](c1ccc(c(c1)OC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C16H24O9/c1-23-11-4-8(2-3-10(11)19)9(5-17)7-24-16-15(22)14(21)13(20)12(6-18)25-16/h2-4,9,12-22H,5-7H2,1H3
InChI_3D	1S/C16H24O9/c1-23-11-4-8(2-3-10(11)19)9(5-17)7-24-16-15(22)14(21)13(20)12(6-18)25-16/h2-4,9,12-22H,5-7H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1
AuxInfo	1/0/N:12,1,2,3,14,13,15,4,16,5,6,10,8,7,9,11,23,22,18,20,19,21,24,25,17/rA:49cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;;s10;;;s4s14s15;s10s11;s5;s7;s8;s9;s13;s14;s6s12;s11s15;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s22;s23;/rC:3.7179,2.7275,0;4.6548,2.3776,0;4.3202,4.3547,0;3.5467,3.7127,0;5.4283,3.0196,0;5.2649,4.0114,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.9723,4.303,0;-1.4725,3.1448,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;0,2.0104,0;6.3651,2.6698,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;6.0344,4.6501,0;1.2132,2.441,0;3.3332,2.4081,0;4.7383,1.8847,0;4.2346,4.8473,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.7987,3.8341,0;7.1458,4.7719,0;7.4412,4.1294,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.7195,5.0832,0;1.7812,5.4289,0;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;6.4478,2.1767,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.0888,6.2793,0;
Duplicates	ChEBI181643_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181643_s0.sdf