CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3523_s0 (1343)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey FYGDTMLNYKFZSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.18

logP -7.573

PSA 268.68

MR 100.503

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.56643

PM7_Total_Energy_ev -7366.81601

PM7_Electronic_Energy_ev -66001.07855

PM7_Dipole_Debye 9.36916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 444

PM7_COSMO_Volue_cubic_ang 551.34

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 10.292

PM7_Global_Hardness_ev 5.146

PM7_Global_Softness_ev 0.194325689856199

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.2865

PM7_Electrophilicity_ev 2.2376992809949474

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)O)O)O)O)CO)O)O

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

InChI 1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2

InChI_3D 1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1

AuxInfo 1/0/N:16,17,18,10,11,12,4,1,2,3,8,7,9,5,6,13,14,15,30,31,32,25,22,23,24,27,26,28,29,20,19,21,34,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s10s14;s11s13;s12s15;s1;s2;s3;s4;s7;s8;s9;s13;s16;s17;s18;s6s14;s5s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;5.3865,7.1453,0;2.6828,3.5806,0;-.8675,.4975,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;3.951,10.3072,0;1.2288,6.7339,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;1.1236,-1.3417,0;6.4943,5.7905,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.8182,4.0831,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-.321,-.3833,0;5.061,6.7658,0;2.3595,3.1991,0;-1.36,.5838,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;6.3173,5.3229,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-2.311,4.168,0;3.1247,11.3402,0;.3963,7.7621,0;

Duplicates ChEBI3523_s0;ChEBI3528_s0;ChEBI27931;ChEBI40896;ChEBI41727;ChEBI41753;ChEBI59481;ChEBI60948_s0;ChEBI62776;ChEBI62785_s0;ChEBI62795;ChEBI63141_s0;ChEBI68485;ChEBI140999_s0;ChEBI145594;ChEBI146054;ChEBI146498;ChEBI146930;ChEBI147031_s0;ChEBI148331;ChEBI148907;ChEBI149361;ChEBI150147;ChEBI151070;ChEBI151703_s0;ChEBI151824;ChEBI151896_s0;ChEBI152167;ChEBI152269;ChEBI152867_s0;ChEBI152881_s0;ChEBI153418;ChEBI153548;ChEBI153578_s0;ChEBI154181;ChEBI154334_s0;ChEBI155050_s0;ChEBI155341;ChEBI155645;ChEBI173277_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	FYGDTMLNYKFZSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.18
logP	-7.573
PSA	268.68
MR	100.503
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.56643
PM7_Total_Energy_ev	-7366.81601
PM7_Electronic_Energy_ev	-66001.07855
PM7_Dipole_Debye	9.36916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	444
PM7_COSMO_Volue_cubic_ang	551.34
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	10.292
PM7_Global_Hardness_ev	5.146
PM7_Global_Softness_ev	0.194325689856199
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.2865
PM7_Electrophilicity_ev	2.2376992809949474
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)O)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2
InChI_3D	1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
AuxInfo	1/0/N:16,17,18,10,11,12,4,1,2,3,8,7,9,5,6,13,14,15,30,31,32,25,22,23,24,27,26,28,29,20,19,21,34,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s10s14;s11s13;s12s15;s1;s2;s3;s4;s7;s8;s9;s13;s16;s17;s18;s6s14;s5s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;5.3865,7.1453,0;2.6828,3.5806,0;-.8675,.4975,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;3.951,10.3072,0;1.2288,6.7339,0;0,2.0104,0;5.4101,9.1556,0;2.6946,5.5909,0;1.1236,-1.3417,0;6.4943,5.7905,0;3.7985,2.2323,0;-1.4629,-1.1481,0;2.5912,.7997,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.8182,4.0831,0;3.6164,11.2495,0;.8886,7.6743,0;1.2132,2.441,0;3.9103,6.0144,0;-.321,-.3833,0;5.061,6.7658,0;2.3595,3.1991,0;-1.36,.5838,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;6.3173,5.3229,0;3.6242,1.7637,0;-1.9551,-1.2359,0;2.9122,.4164,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-2.311,4.168,0;3.1247,11.3402,0;.3963,7.7621,0;
Duplicates	ChEBI3523_s0;ChEBI3528_s0;ChEBI27931;ChEBI40896;ChEBI41727;ChEBI41753;ChEBI59481;ChEBI60948_s0;ChEBI62776;ChEBI62785_s0;ChEBI62795;ChEBI63141_s0;ChEBI68485;ChEBI140999_s0;ChEBI145594;ChEBI146054;ChEBI146498;ChEBI146930;ChEBI147031_s0;ChEBI148331;ChEBI148907;ChEBI149361;ChEBI150147;ChEBI151070;ChEBI151703_s0;ChEBI151824;ChEBI151896_s0;ChEBI152167;ChEBI152269;ChEBI152867_s0;ChEBI152881_s0;ChEBI153418;ChEBI153548;ChEBI153578_s0;ChEBI154181;ChEBI154334_s0;ChEBI155050_s0;ChEBI155341;ChEBI155645;ChEBI173277_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3523_s0.sdf