CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16052 (12773)

Formula C₁₈H₃₂O₁₅

MW 488.44

InChIKey HWHQUWQCBPAQQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -4.9

logP -6.7028

PSA 256.29

MR 100.57

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -650.49362

PM7_Total_Energy_ev -7071.9764

PM7_Electronic_Energy_ev -67923.03081

PM7_Dipole_Debye 7.62738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev 0.229

PM7_COSMO_Area_square_ang 397.53

PM7_COSMO_Volue_cubic_ang 542.64

PM7_Electron_Affinity_ev -0.229

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -4.855

PM7_Electronigativity_ev 4.855

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 2.3181574547600317

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

SMILES C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O

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

InChI 1/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3

InChI_3D 1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1

AuxInfo 1/0/N:12,1,14,13,8,15,16,9,4,17,5,2,3,6,18,7,10,11,19,28,27,29,30,24,31,25,22,23,26,20,21,33,32/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s7s10;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:7.011,4.0754,0;;2.0834,5.7869,0;-.8675,.4975,0;2.9495,6.2869,0;.8675,.4975,0;2.0775,4.7869,0;-.8675,1.5027,0;3.8185,5.7817,0;.8675,1.5027,0;2.9465,4.2817,0;-1.4725,3.1448,0;4.4187,7.4255,0;4.5666,.755,0;6.2405,3.4379,0;3.9292,1.5255,0;5.4701,2.8004,0;4.6996,2.1629,0;6.8442,5.0614,0;0,2.0104,0;3.8214,4.7765,0;1.1236,-1.3417,0;.3588,5.4898,0;-1.4629,-1.1481,0;1.826,7.6286,0;1.2077,-.4429,0;4.7616,8.3649,0;5.2041,-.0155,0;5.6031,4.2084,0;3.2917,2.2959,0;6.1076,2.03,0;1.4725,3.1448,0;4.0621,2.9334,0;7.4797,3.9012,0;-.321,-.3833,0;1.9133,6.2571,0;-1.36,.5838,0;3.2716,6.6692,0;1.36,.5838,0;1.5855,4.8761,0;-1.3597,1.4149,0;4.311,5.6953,0;1.3597,1.4149,0;2.6233,3.9003,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;3.949,7.597,0;4.8883,7.2541,0;4.9519,1.0737,0;4.1814,.4362,0;6.5593,3.0527,0;3.5439,1.2067,0;5.1513,3.1857,0;5.0184,1.7777,0;.9521,-1.8113,0;.0389,5.8741,0;-1.9551,-1.2359,0;1.9975,8.0983,0;1.6999,-.5306,0;4.4406,8.7482,0;5.6971,.068,0;5.7773,4.677,0;2.7987,2.2125,0;6.6006,2.1134,0;

Duplicates DB16052

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.sdf

Formula	C₁₈H₃₂O₁₅
MW	488.44
InChIKey	HWHQUWQCBPAQQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-4.9
logP	-6.7028
PSA	256.29
MR	100.57
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-650.49362
PM7_Total_Energy_ev	-7071.9764
PM7_Electronic_Energy_ev	-67923.03081
PM7_Dipole_Debye	7.62738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	0.229
PM7_COSMO_Area_square_ang	397.53
PM7_COSMO_Volue_cubic_ang	542.64
PM7_Electron_Affinity_ev	-0.229
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-4.855
PM7_Electronigativity_ev	4.855
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	2.3181574547600317
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,3,5,6-tetrahydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O
InChI	1/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3
InChI_3D	1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1
AuxInfo	1/0/N:12,1,14,13,8,15,16,9,4,17,5,2,3,6,18,7,10,11,19,28,27,29,30,24,31,25,22,23,26,20,21,33,32/rA:65cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2;s3;s4;s5;s6;s7;s8;s9;;s1;s14;s15;s16s17;d1;s8s10;s9s11;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s7s10;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:7.011,4.0754,0;;2.0834,5.7869,0;-.8675,.4975,0;2.9495,6.2869,0;.8675,.4975,0;2.0775,4.7869,0;-.8675,1.5027,0;3.8185,5.7817,0;.8675,1.5027,0;2.9465,4.2817,0;-1.4725,3.1448,0;4.4187,7.4255,0;4.5666,.755,0;6.2405,3.4379,0;3.9292,1.5255,0;5.4701,2.8004,0;4.6996,2.1629,0;6.8442,5.0614,0;0,2.0104,0;3.8214,4.7765,0;1.1236,-1.3417,0;.3588,5.4898,0;-1.4629,-1.1481,0;1.826,7.6286,0;1.2077,-.4429,0;4.7616,8.3649,0;5.2041,-.0155,0;5.6031,4.2084,0;3.2917,2.2959,0;6.1076,2.03,0;1.4725,3.1448,0;4.0621,2.9334,0;7.4797,3.9012,0;-.321,-.3833,0;1.9133,6.2571,0;-1.36,.5838,0;3.2716,6.6692,0;1.36,.5838,0;1.5855,4.8761,0;-1.3597,1.4149,0;4.311,5.6953,0;1.3597,1.4149,0;2.6233,3.9003,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;3.949,7.597,0;4.8883,7.2541,0;4.9519,1.0737,0;4.1814,.4362,0;6.5593,3.0527,0;3.5439,1.2067,0;5.1513,3.1857,0;5.0184,1.7777,0;.9521,-1.8113,0;.0389,5.8741,0;-1.9551,-1.2359,0;1.9975,8.0983,0;1.6999,-.5306,0;4.4406,8.7482,0;5.6971,.068,0;5.7773,4.677,0;2.7987,2.2125,0;6.6006,2.1134,0;
Duplicates	DB16052
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16052.sdf