CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195281 (108424)

Formula C₂₁H₃₈O₁₆

MW 546.52

InChIKey RSMDEYBICCIFDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.95

logP -5.6107

PSA 235.68

MR 114.693

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -664.96179

PM7_Total_Energy_ev -7815.57557

PM7_Electronic_Energy_ev -77188.48331

PM7_Dipole_Debye 4.07325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev 1.073

PM7_COSMO_Area_square_ang 478.1

PM7_COSMO_Volue_cubic_ang 613

PM7_Electron_Affinity_ev -1.073

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 11.012

PM7_Global_Hardness_ev 5.506

PM7_Global_Softness_ev 0.18162005085361424

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.3765

PM7_Electrophilicity_ev 1.7845522157646203

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-hydroxy-6-[(2~{R},3~{R},4~{R},5~{S},6~{S})-5-hydroxy-2-(hydroxymethyl)-4,6-dimethoxy-tetrahydropyran-3-yl]oxy-2-(hydroxymethyl)-4-methoxy-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)OC)O)OC)O)OC)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]2OC)O)OC)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC)O

InChI 1/C21H38O16/c1-30-17-13(28)19(32-3)34-8(5-23)15(17)37-21-14(29)18(31-2)16(9(6-24)35-21)36-20-12(27)11(26)10(25)7(4-22)33-20/h7-29H,4-6H2,1-3H3

InChI_3D 1S/C21H38O16/c1-30-17-13(28)19(32-3)34-8(5-23)15(17)37-21-14(29)18(31-2)16(9(6-24)35-21)36-20-12(27)11(26)10(25)7(4-22)33-20/h7-29H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13+,14+,15-,16-,17-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:17,16,18,19,21,20,10,12,11,4,1,7,9,8,6,5,3,2,15,13,14,30,32,31,26,25,27,29,28,36,35,37,22,24,23,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;s10;s11;s12;s10s13;s11s14;s12s15;s1;s4;s7;s8;s9;s19;s20;s21;s5s13;s6s14;s2s16;s3s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;2.6828,3.5806,0;5.1231,6.4431,0;-.8675,.4975,0;1.8182,4.0831,0;4.2615,6.9507,0;.8675,.4975,0;3.5532,4.073,0;5.9964,6.9304,0;-.8675,1.5027,0;1.8241,5.0883,0;4.2733,7.9559,0;.8675,1.5027,0;3.5591,5.0781,0;6.0082,7.9355,0;3.9579,2.0397,0;6.8639,4.3142,0;6.7216,9.8039,0;-1.4725,3.1448,0;1.2288,6.7339,0;3.6876,9.6049,0;0,2.0104,0;2.6946,5.5909,0;5.1467,8.4533,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;7.7235,7.2123,0;-1.8182,4.0831,0;.8886,7.6743,0;3.353,10.5473,0;1.2132,2.441,0;3.9103,6.0144,0;3.3203,2.8101,0;6.2309,5.0883,0;6.3649,8.8697,0;-.321,-.3833,0;2.3595,3.1991,0;4.7976,6.0635,0;-1.36,.5838,0;1.3262,4.1724,0;3.7701,7.0428,0;1.0376,.0273,0;3.7205,3.6018,0;6.161,6.4582,0;-1.3597,1.4149,0;1.3314,5.0034,0;3.7801,7.8738,0;1.3597,1.4149,0;4.0508,4.9875,0;6.4994,7.8419,0;3.5726,1.7209,0;4.3431,2.3585,0;4.2766,1.6545,0;7.2509,4.6307,0;6.4768,3.9977,0;7.1804,3.9271,0;6.2545,9.9823,0;7.1887,9.6256,0;6.9,10.271,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;3.2165,9.4376,0;4.1588,9.7723,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;8.04,6.8253,0;-2.311,4.168,0;.3963,7.7621,0;2.8612,10.6379,0;

Duplicates ChEBI195281

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.sdf

Formula	C₂₁H₃₈O₁₆
MW	546.52
InChIKey	RSMDEYBICCIFDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.95
logP	-5.6107
PSA	235.68
MR	114.693
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-664.96179
PM7_Total_Energy_ev	-7815.57557
PM7_Electronic_Energy_ev	-77188.48331
PM7_Dipole_Debye	4.07325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	1.073
PM7_COSMO_Area_square_ang	478.1
PM7_COSMO_Volue_cubic_ang	613
PM7_Electron_Affinity_ev	-1.073
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	11.012
PM7_Global_Hardness_ev	5.506
PM7_Global_Softness_ev	0.18162005085361424
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.3765
PM7_Electrophilicity_ev	1.7845522157646203
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-hydroxy-6-[(2~{R},3~{R},4~{R},5~{S},6~{S})-5-hydroxy-2-(hydroxymethyl)-4,6-dimethoxy-tetrahydropyran-3-yl]oxy-2-(hydroxymethyl)-4-methoxy-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)OC)O)OC)O)OC)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]2OC)O)OC)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC)O
InChI	1/C21H38O16/c1-30-17-13(28)19(32-3)34-8(5-23)15(17)37-21-14(29)18(31-2)16(9(6-24)35-21)36-20-12(27)11(26)10(25)7(4-22)33-20/h7-29H,4-6H2,1-3H3
InChI_3D	1S/C21H38O16/c1-30-17-13(28)19(32-3)34-8(5-23)15(17)37-21-14(29)18(31-2)16(9(6-24)35-21)36-20-12(27)11(26)10(25)7(4-22)33-20/h7-29H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13+,14+,15-,16-,17-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:17,16,18,19,21,20,10,12,11,4,1,7,9,8,6,5,3,2,15,13,14,30,32,31,26,25,27,29,28,36,35,37,22,24,23,33,34/rA:75cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;;;;s10;s11;s12;s10s13;s11s14;s12s15;s1;s4;s7;s8;s9;s19;s20;s21;s5s13;s6s14;s2s16;s3s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;2.6828,3.5806,0;5.1231,6.4431,0;-.8675,.4975,0;1.8182,4.0831,0;4.2615,6.9507,0;.8675,.4975,0;3.5532,4.073,0;5.9964,6.9304,0;-.8675,1.5027,0;1.8241,5.0883,0;4.2733,7.9559,0;.8675,1.5027,0;3.5591,5.0781,0;6.0082,7.9355,0;3.9579,2.0397,0;6.8639,4.3142,0;6.7216,9.8039,0;-1.4725,3.1448,0;1.2288,6.7339,0;3.6876,9.6049,0;0,2.0104,0;2.6946,5.5909,0;5.1467,8.4533,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;4.5392,4.2399,0;7.7235,7.2123,0;-1.8182,4.0831,0;.8886,7.6743,0;3.353,10.5473,0;1.2132,2.441,0;3.9103,6.0144,0;3.3203,2.8101,0;6.2309,5.0883,0;6.3649,8.8697,0;-.321,-.3833,0;2.3595,3.1991,0;4.7976,6.0635,0;-1.36,.5838,0;1.3262,4.1724,0;3.7701,7.0428,0;1.0376,.0273,0;3.7205,3.6018,0;6.161,6.4582,0;-1.3597,1.4149,0;1.3314,5.0034,0;3.7801,7.8738,0;1.3597,1.4149,0;4.0508,4.9875,0;6.4994,7.8419,0;3.5726,1.7209,0;4.3431,2.3585,0;4.2766,1.6545,0;7.2509,4.6307,0;6.4768,3.9977,0;7.1804,3.9271,0;6.2545,9.9823,0;7.1887,9.6256,0;6.9,10.271,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;3.2165,9.4376,0;4.1588,9.7723,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;4.8579,3.8547,0;8.04,6.8253,0;-2.311,4.168,0;.3963,7.7621,0;2.8612,10.6379,0;
Duplicates	ChEBI195281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195281.sdf