CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181212_s0 (96849)

Formula C₁₆H₂₄O₆

MW 312.36

InChIKey GKQGIQVSMCHAFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 0.2971

PSA 99.38

MR 80.1332

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.70058

PM7_Total_Energy_ev -4060.94018

PM7_Electronic_Energy_ev -31289.46678

PM7_Dipole_Debye 1.58417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 323.19

PM7_COSMO_Volue_cubic_ang 381.08

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.4430060737527115

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-(2-isopropyl-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C)OC2C(C(C(C(O2)CO)O)O)O)C(C)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3

InChI_3D 1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:13,14,12,1,2,3,15,16,4,5,6,10,8,7,9,11,21,19,18,20,22,17/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4;;;s10;s5s13s14;s10s11;s7;s8;s9;s15;s6s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4778,1.2451,0;2.2066,5.5377,0;.7986,5.6707,0;-1.4725,3.1448,0;1.4361,4.9002,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;4.7982,.8613,0;2.5253,5.1525,0;1.8878,5.9229,0;2.5918,5.8565,0;1.1839,5.9894,0;.4134,5.3519,0;.4799,6.0559,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0509,4.5815,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI181212_s0;ChEBI182146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.sdf

Formula	C₁₆H₂₄O₆
MW	312.36
InChIKey	GKQGIQVSMCHAFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	0.2971
PSA	99.38
MR	80.1332
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.70058
PM7_Total_Energy_ev	-4060.94018
PM7_Electronic_Energy_ev	-31289.46678
PM7_Dipole_Debye	1.58417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	323.19
PM7_COSMO_Volue_cubic_ang	381.08
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.4430060737527115
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-(2-isopropyl-5-methyl-phenoxy)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C)OC2C(C(C(C(O2)CO)O)O)O)C(C)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3
InChI_3D	1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:13,14,12,1,2,3,15,16,4,5,6,10,8,7,9,11,21,19,18,20,22,17/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s4;;;s10;s5s13s14;s10s11;s7;s8;s9;s15;s6s11;s1;s2;s3;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s20;s21;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.4778,1.2451,0;2.2066,5.5377,0;.7986,5.6707,0;-1.4725,3.1448,0;1.4361,4.9002,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;4.7982,.8613,0;2.5253,5.1525,0;1.8878,5.9229,0;2.5918,5.8565,0;1.1839,5.9894,0;.4134,5.3519,0;.4799,6.0559,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.0509,4.5815,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI181212_s0;ChEBI182146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181212_s0.sdf