CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32491_s0 (10304)

Formula C₁₈H₃₂O₁₅

MW 488.44

InChIKey XNBZPOHDTUWNMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.67

logP -6.5454

PSA 248.45

MR 99.341

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -638.01957

PM7_Total_Energy_ev -7071.83771

PM7_Electronic_Energy_ev -65032.47492

PM7_Dipole_Debye 8.5671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.03

PM7_LUMO_Energy_ev 0.581

PM7_COSMO_Area_square_ang 428.82

PM7_COSMO_Volue_cubic_ang 532.59

PM7_Electron_Affinity_ev -0.581

PM7_Ionization_Energy_ev 10.03

PM7_Energy_Gap_ev 10.611

PM7_Global_Hardness_ev 5.3055

PM7_Global_Softness_ev 0.18848364904344547

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.326375

PM7_Electrophilicity_ev 2.1035623645273773

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)O)C)O)O

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

InChI 1/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3

InChI_3D 1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16+,17-,18-/m0/s1

AuxInfo 1/0/N:16,17,18,10,11,12,4,5,6,1,2,7,8,3,9,15,13,14,30,31,24,25,26,22,23,27,28,29,19,21,20,32,33/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s4;s5;s6;s7;s8;s15;s17;s18;s3s14;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;5.5422,1.6086,0;2.4626,4.8479,0;-.8675,.4975,0;6.1933,2.3677,0;2.1279,5.7903,0;.8675,.4975,0;4.5583,1.7871,0;1.8182,4.0831,0;-.8675,1.5027,0;5.8569,3.3149,0;1.1388,5.9697,0;.8675,1.5027,0;4.2219,2.7344,0;.8292,4.2625,0;-2.5903,1.1954,0;5.8776,5.0648,0;-.369,6.858,0;0,2.0104,0;4.8695,3.5031,0;.4844,5.2067,0;1.1236,-1.3417,0;4.9324,-.0317,0;-1.4629,-1.1481,0;7.3049,1.0161,0;3.8533,6.0824,0;1.8525,.6702,0;3.5723,1.6203,0;-.1558,4.0898,0;5.8894,6.0647,0;-1.2305,7.3657,0;3.5821,3.5029,0;1.2132,2.441,0;-.321,-.3833,0;5.973,1.3547,0;2.897,5.0954,0;-1.36,.5838,0;6.6285,2.6138,0;2.1308,6.2903,0;1.0376,.0273,0;4.5553,1.2871,0;2.2505,3.8319,0;-1.0404,1.9719,0;6.3501,3.3969,0;1.313,6.4383,0;1.3597,1.4149,0;3.7874,2.4869,0;.8277,3.7625,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;6.3775,5.0589,0;5.3776,5.0707,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;5.2511,-.417,0;-1.9551,-1.2359,0;7.7982,1.0981,0;4.0275,6.551,0;2.1735,.2869,0;3.398,1.1516,0;-.4768,4.4732,0;6.3253,6.3096,0;-1.2261,7.8656,0;

Duplicates ChEBI32491_s0;ChEBI60243_s0;ChEBI61010;ChEBI146046;ChEBI146144_s0;ChEBI147462;ChEBI147863;ChEBI152710

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.sdf

Formula	C₁₈H₃₂O₁₅
MW	488.44
InChIKey	XNBZPOHDTUWNMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.67
logP	-6.5454
PSA	248.45
MR	99.341
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-638.01957
PM7_Total_Energy_ev	-7071.83771
PM7_Electronic_Energy_ev	-65032.47492
PM7_Dipole_Debye	8.5671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.03
PM7_LUMO_Energy_ev	0.581
PM7_COSMO_Area_square_ang	428.82
PM7_COSMO_Volue_cubic_ang	532.59
PM7_Electron_Affinity_ev	-0.581
PM7_Ionization_Energy_ev	10.03
PM7_Energy_Gap_ev	10.611
PM7_Global_Hardness_ev	5.3055
PM7_Global_Softness_ev	0.18848364904344547
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.326375
PM7_Electrophilicity_ev	2.1035623645273773
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2O)CO)O)OC3C(C(C(C(O3)CO)O)O)O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3
InChI_3D	1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+,16+,17-,18-/m0/s1
AuxInfo	1/0/N:16,17,18,10,11,12,4,5,6,1,2,7,8,3,9,15,13,14,30,31,24,25,26,22,23,27,28,29,19,21,20,32,33/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s4;s5;s6;s7;s8;s15;s17;s18;s3s14;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;5.5422,1.6086,0;2.4626,4.8479,0;-.8675,.4975,0;6.1933,2.3677,0;2.1279,5.7903,0;.8675,.4975,0;4.5583,1.7871,0;1.8182,4.0831,0;-.8675,1.5027,0;5.8569,3.3149,0;1.1388,5.9697,0;.8675,1.5027,0;4.2219,2.7344,0;.8292,4.2625,0;-2.5903,1.1954,0;5.8776,5.0648,0;-.369,6.858,0;0,2.0104,0;4.8695,3.5031,0;.4844,5.2067,0;1.1236,-1.3417,0;4.9324,-.0317,0;-1.4629,-1.1481,0;7.3049,1.0161,0;3.8533,6.0824,0;1.8525,.6702,0;3.5723,1.6203,0;-.1558,4.0898,0;5.8894,6.0647,0;-1.2305,7.3657,0;3.5821,3.5029,0;1.2132,2.441,0;-.321,-.3833,0;5.973,1.3547,0;2.897,5.0954,0;-1.36,.5838,0;6.6285,2.6138,0;2.1308,6.2903,0;1.0376,.0273,0;4.5553,1.2871,0;2.2505,3.8319,0;-1.0404,1.9719,0;6.3501,3.3969,0;1.313,6.4383,0;1.3597,1.4149,0;3.7874,2.4869,0;.8277,3.7625,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;6.3775,5.0589,0;5.3776,5.0707,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;5.2511,-.417,0;-1.9551,-1.2359,0;7.7982,1.0981,0;4.0275,6.551,0;2.1735,.2869,0;3.398,1.1516,0;-.4768,4.4732,0;6.3253,6.3096,0;-1.2261,7.8656,0;
Duplicates	ChEBI32491_s0;ChEBI60243_s0;ChEBI61010;ChEBI146046;ChEBI146144_s0;ChEBI147462;ChEBI147863;ChEBI152710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32491_s0.sdf