CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI139_s0 (34)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey DBTMGCOVALSLOR-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 -5.5

logP -7.573

PSA 268.68

MR 100.503

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.60502

PM7_Total_Energy_ev -7366.7662

PM7_Electronic_Energy_ev -67720.05504

PM7_Dipole_Debye 8.02847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 443.64

PM7_COSMO_Volue_cubic_ang 554.39

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 10.56

PM7_Global_Hardness_ev 5.28

PM7_Global_Softness_ev 0.1893939393939394

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.32

PM7_Electrophilicity_ev 2.173644034090909

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

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)O)CO)O)CO)O)CO)O)O

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

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

InChI_3D 1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/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:16,17,18,10,11,12,4,5,6,1,7,8,9,2,3,13,14,15,30,31,32,23,24,25,22,26,27,28,29,19,20,21,34,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s11s13;s10s14;s12s15;s1;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s3s14;s2s15;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:;6.2648,4.5369,0;1.8182,4.0831,0;-.8675,.4975,0;7.1323,5.0343,0;1.8183,5.0832,0;.8675,.4975,0;6.2559,3.5369,0;2.6813,3.578,0;-.8675,1.5027,0;7.9999,4.5265,0;2.6903,5.5832,0;7.1235,3.0291,0;.8675,1.5027,0;3.5533,4.0781,0;-1.4725,3.1448,0;9.7227,4.2192,0;3.8139,6.9248,0;7.9998,3.5214,0;0,2.0104,0;3.5622,5.0832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;6.0128,6.3793,0;.0946,4.7811,0;2.5912,.7997,0;5.6461,1.8966,0;3.8009,2.2331,0;7.7587,2.2568,0;-1.8182,4.0831,0;10.7071,4.0436,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;6.0961,5.0076,0;1.326,4.1709,0;-1.36,.5838,0;7.4556,5.4157,0;1.6482,5.5534,0;1.0376,.0273,0;5.7642,3.6276,0;2.3581,3.1966,0;-1.3597,1.4149,0;8.1728,4.9957,0;2.3693,5.9665,0;6.7991,2.6487,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.8105,4.7114,0;9.6349,3.727,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-1.9551,-1.2359,0;6.1857,6.8485,0;-.2264,5.1644,0;2.9122,.4164,0;5.1531,1.8132,0;3.6281,1.7639,0;8.2519,2.3388,0;-2.311,4.168,0;11.0293,4.426,0;4.2845,8.1612,0;

Duplicates ChEBI139_s0;ChEBI531_s0;ChEBI55514_s0;ChEBI61771;ChEBI62780_s0;ChEBI62798;ChEBI146032;ChEBI146438_s0;ChEBI150501;ChEBI152239

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	DBTMGCOVALSLOR-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	-5.5
logP	-7.573
PSA	268.68
MR	100.503
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.60502
PM7_Total_Energy_ev	-7366.7662
PM7_Electronic_Energy_ev	-67720.05504
PM7_Dipole_Debye	8.02847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	443.64
PM7_COSMO_Volue_cubic_ang	554.39
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	10.56
PM7_Global_Hardness_ev	5.28
PM7_Global_Softness_ev	0.1893939393939394
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.32
PM7_Electrophilicity_ev	2.173644034090909
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)O)CO)O)CO)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)O[C@@H]([C@@H]2O)CO)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2
InChI_3D	1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/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:16,17,18,10,11,12,4,5,6,1,7,8,9,2,3,13,14,15,30,31,32,23,24,25,22,26,27,28,29,19,20,21,34,33/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s8;s7;s9;s10;s11;s12;s11s13;s10s14;s12s15;s1;s4;s5;s6;s7;s8;s9;s13;s16;s17;s18;s3s14;s2s15;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:;6.2648,4.5369,0;1.8182,4.0831,0;-.8675,.4975,0;7.1323,5.0343,0;1.8183,5.0832,0;.8675,.4975,0;6.2559,3.5369,0;2.6813,3.578,0;-.8675,1.5027,0;7.9999,4.5265,0;2.6903,5.5832,0;7.1235,3.0291,0;.8675,1.5027,0;3.5533,4.0781,0;-1.4725,3.1448,0;9.7227,4.2192,0;3.8139,6.9248,0;7.9998,3.5214,0;0,2.0104,0;3.5622,5.0832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;6.0128,6.3793,0;.0946,4.7811,0;2.5912,.7997,0;5.6461,1.8966,0;3.8009,2.2331,0;7.7587,2.2568,0;-1.8182,4.0831,0;10.7071,4.0436,0;4.4559,7.6915,0;1.2132,2.441,0;4.5393,4.2449,0;-.321,-.3833,0;6.0961,5.0076,0;1.326,4.1709,0;-1.36,.5838,0;7.4556,5.4157,0;1.6482,5.5534,0;1.0376,.0273,0;5.7642,3.6276,0;2.3581,3.1966,0;-1.3597,1.4149,0;8.1728,4.9957,0;2.3693,5.9665,0;6.7991,2.6487,0;1.3597,1.4149,0;3.722,3.6074,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.8105,4.7114,0;9.6349,3.727,0;3.4305,7.2459,0;4.1972,6.6038,0;.9521,-1.8113,0;-1.9551,-1.2359,0;6.1857,6.8485,0;-.2264,5.1644,0;2.9122,.4164,0;5.1531,1.8132,0;3.6281,1.7639,0;8.2519,2.3388,0;-2.311,4.168,0;11.0293,4.426,0;4.2845,8.1612,0;
Duplicates	ChEBI139_s0;ChEBI531_s0;ChEBI55514_s0;ChEBI61771;ChEBI62780_s0;ChEBI62798;ChEBI146032;ChEBI146438_s0;ChEBI150501;ChEBI152239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI139_s0.sdf