CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182041_s0 (97337)

Formula C₁₉H₃₄O₁₀

MW 422.47

InChIKey MUPQSGHACLOUTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 9

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.03

logP -1.5973

PSA 158.3

MR 100.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.3097

PM7_Total_Energy_ev -5745.17639

PM7_Electronic_Energy_ev -50155.17009

PM7_Dipole_Debye 4.39805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 425.97

PM7_COSMO_Volue_cubic_ang 523.61

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 10.863

PM7_Global_Hardness_ev 5.4315

PM7_Global_Softness_ev 0.1841112031667127

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -1.357875

PM7_Electrophilicity_ev 2.1471113182362145

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{S})-1-vinylhexoxy]tetrahydropyran-3,4,5-triol

SMILES C=CC(CCCCC)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O

Canonical_SMILES CCCCC[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C=C

InChI 1/C19H34O10/c1-3-5-6-7-11(4-2)28-17-15(23)14(22)13(21)12(29-17)8-26-18-16(24)19(25,9-20)10-27-18/h4,11-18,20-25H,2-3,5-10H2,1H3

InChI_3D 1S/C19H34O10/c1-3-5-6-7-11(4-2)28-17-15(23)14(22)13(21)12(29-17)8-26-18-16(24)19(25,9-20)10-27-18/h4,11-18,20-25H,2-3,5-10H2,1H3/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m1/s1

AuxInfo 1/0/N:12,1,15,2,16,17,18,13,14,3,19,8,5,4,6,7,9,10,11,27,23,22,24,25,26,28,20,29,21/rA:63cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5;s6;s7;s3s7;;s8;s11;s12;s15;s16;s17;s2s18;s3s10;s8s9;s4;s5;s6;s7;s11;s14;s10s13;s9s19;s1;s1;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;s27;/rC:2.9263,2.7519,0;2.7566,3.7374,0;-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;-2.8735,5.8117,0;-2.5903,1.1954,0;-7.9133,2.7155,0;-1.9351,5.466,0;-.9968,5.1203,0;-.0585,4.7746,0;.8799,4.4288,0;1.8182,4.0831,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;-3.5748,1.0198,0;1.4725,3.1448,0;3.3955,2.5791,0;2.542,2.4321,0;3.1408,4.0573,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;-3.0463,5.3425,0;-2.7006,6.2809,0;-3.3427,5.9846,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;-1.7623,5.9352,0;-2.108,4.9968,0;-.8239,5.5894,0;-1.1697,4.6511,0;.1144,5.2437,0;-.2313,4.3054,0;1.0527,4.898,0;.707,3.9597,0;1.9911,4.5523,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;

Duplicates ChEBI182041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.sdf

Formula	C₁₉H₃₄O₁₀
MW	422.47
InChIKey	MUPQSGHACLOUTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	9
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.03
logP	-1.5973
PSA	158.3
MR	100.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.3097
PM7_Total_Energy_ev	-5745.17639
PM7_Electronic_Energy_ev	-50155.17009
PM7_Dipole_Debye	4.39805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	425.97
PM7_COSMO_Volue_cubic_ang	523.61
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	10.863
PM7_Global_Hardness_ev	5.4315
PM7_Global_Softness_ev	0.1841112031667127
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-1.357875
PM7_Electrophilicity_ev	2.1471113182362145
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{R})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(1~{S})-1-vinylhexoxy]tetrahydropyran-3,4,5-triol
SMILES	C=CC(CCCCC)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
Canonical_SMILES	CCCCC[C@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C=C
InChI	1/C19H34O10/c1-3-5-6-7-11(4-2)28-17-15(23)14(22)13(21)12(29-17)8-26-18-16(24)19(25,9-20)10-27-18/h4,11-18,20-25H,2-3,5-10H2,1H3
InChI_3D	1S/C19H34O10/c1-3-5-6-7-11(4-2)28-17-15(23)14(22)13(21)12(29-17)8-26-18-16(24)19(25,9-20)10-27-18/h4,11-18,20-25H,2-3,5-10H2,1H3/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
AuxInfo	1/0/N:12,1,15,2,16,17,18,13,14,3,19,8,5,4,6,7,9,10,11,27,23,22,24,25,26,28,20,29,21/rA:63cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5;s6;s7;s3s7;;s8;s11;s12;s15;s16;s17;s2s18;s3s10;s8s9;s4;s5;s6;s7;s11;s14;s10s13;s9s19;s1;s1;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;s27;/rC:2.9263,2.7519,0;2.7566,3.7374,0;-6.8703,1.1004,0;;-.8675,.4975,0;.8675,.4975,0;-5.3673,1.7101,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2976,.7126,0;-6.3397,1.9499,0;-2.8735,5.8117,0;-2.5903,1.1954,0;-7.9133,2.7155,0;-1.9351,5.466,0;-.9968,5.1203,0;-.0585,4.7746,0;.8799,4.4288,0;1.8182,4.0831,0;-6.2229,.3322,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-5.1267,3.4434,0;-5.9993,2.8902,0;-8.8125,3.153,0;-3.5748,1.0198,0;1.4725,3.1448,0;3.3955,2.5791,0;2.542,2.4321,0;3.1408,4.0573,0;-7.2171,.7402,0;-7.2645,1.4079,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-4.8676,1.693,0;-1.0404,1.9719,0;1.3597,1.4149,0;-5.1579,.2325,0;-3.0463,5.3425,0;-2.7006,6.2809,0;-3.3427,5.9846,0;-2.5025,.7032,0;-2.6781,1.6877,0;-8.132,2.2659,0;-7.6945,3.1651,0;-1.7623,5.9352,0;-2.108,4.9968,0;-.8239,5.5894,0;-1.1697,4.6511,0;.1144,5.2437,0;-.2313,4.3054,0;1.0527,4.898,0;.707,3.9597,0;1.9911,4.5523,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-4.6634,3.6315,0;-6.3214,3.2726,0;-9.2267,2.873,0;
Duplicates	ChEBI182041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182041_s0.sdf