CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30957_s0 (9009)

Formula C₁₈H₃₂O₁₄

MW 472.44

InChIKey RNIXKIRFSWLVQV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 14

HB_Donor 9

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -4.17

logP -5.5178

PSA 228.22

MR 98.1792

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -612.21161

PM7_Total_Energy_ev -6777.19367

PM7_Electronic_Energy_ev -63422.5061

PM7_Dipole_Debye 5.77968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.346

PM7_LUMO_Energy_ev 0.492

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 529.02

PM7_Electron_Affinity_ev -0.492

PM7_Ionization_Energy_ev 10.346

PM7_Energy_Gap_ev 10.838

PM7_Global_Hardness_ev 5.419

PM7_Global_Softness_ev 0.18453589223103894

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.35475

PM7_Electrophilicity_ev 2.2398347481085072

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(OC2CO)O)OC3C(C(C(C(O3)C)O)O)O)O)C)O)O

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

InChI 1/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3

InChI_3D 1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18-/m0/s1

AuxInfo 1/0/N:16,17,18,10,11,12,4,5,1,2,7,8,3,6,9,15,13,14,30,25,26,22,23,27,28,24,29,19,20,21,31,32/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s7;s8;s15;s18;s6s13;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;7.9997,4.527,0;2.6828,3.5806,0;-.8675,.4975,0;7.9997,3.527,0;1.8182,4.0831,0;.8675,.4975,0;7.1366,5.032,0;3.5532,4.073,0;-.8675,1.5027,0;7.1277,3.0269,0;1.8241,5.0883,0;.8675,1.5027,0;6.2646,4.532,0;3.5591,5.0781,0;-1.4725,3.1448,0;6.0042,1.6852,0;1.2288,6.7339,0;0,2.0104,0;6.2558,3.5269,0;2.6946,5.5909,0;1.1236,-1.3417,0;8.6046,6.1691,0;3.7985,2.2323,0;-1.4629,-1.1481,0;9.7234,3.8292,0;2.5912,.7997,0;6.0169,6.377,0;3.9103,6.0144,0;.8886,7.6743,0;1.2132,2.441,0;5.2786,4.365,0;-.321,-.3833,0;8.492,4.4392,0;2.3595,3.1991,0;-1.36,.5838,0;8.1698,3.0568,0;1.3262,4.1724,0;1.0376,.0273,0;7.4598,5.4135,0;3.7205,3.6018,0;-1.3597,1.4149,0;7.4488,2.6436,0;1.3314,5.0034,0;1.3597,1.4149,0;6.0959,5.0026,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.3876,1.3642,0;5.6209,2.0062,0;5.6832,1.3018,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;9.0974,6.254,0;3.6242,1.7637,0;-1.9551,-1.2359,0;10.0445,3.4459,0;2.9122,.4164,0;6.1897,6.8461,0;3.5927,6.4006,0;.3963,7.7621,0;

Duplicates ChEBI30957_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.sdf

Formula	C₁₈H₃₂O₁₄
MW	472.44
InChIKey	RNIXKIRFSWLVQV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	14
HB_Donor	9
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-4.17
logP	-5.5178
PSA	228.22
MR	98.1792
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-612.21161
PM7_Total_Energy_ev	-6777.19367
PM7_Electronic_Energy_ev	-63422.5061
PM7_Dipole_Debye	5.77968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.346
PM7_LUMO_Energy_ev	0.492
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	529.02
PM7_Electron_Affinity_ev	-0.492
PM7_Ionization_Energy_ev	10.346
PM7_Energy_Gap_ev	10.838
PM7_Global_Hardness_ev	5.419
PM7_Global_Softness_ev	0.18453589223103894
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.35475
PM7_Electrophilicity_ev	2.2398347481085072
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(OC2CO)O)OC3C(C(C(C(O3)C)O)O)O)O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3
InChI_3D	1S/C18H32O14/c1-4-7(20)9(22)11(24)17(28-4)31-14-6(3-19)30-16(27)15(13(14)26)32-18-12(25)10(23)8(21)5(2)29-18/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18-/m0/s1
AuxInfo	1/0/N:16,17,18,10,11,12,4,5,1,2,7,8,3,6,9,15,13,14,30,25,26,22,23,27,28,24,29,19,20,21,31,32/rA:64cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s10s13;s11s14;s12s15;s1;s2;s3;s4;s5;s7;s8;s15;s18;s6s13;s9s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;7.9997,4.527,0;2.6828,3.5806,0;-.8675,.4975,0;7.9997,3.527,0;1.8182,4.0831,0;.8675,.4975,0;7.1366,5.032,0;3.5532,4.073,0;-.8675,1.5027,0;7.1277,3.0269,0;1.8241,5.0883,0;.8675,1.5027,0;6.2646,4.532,0;3.5591,5.0781,0;-1.4725,3.1448,0;6.0042,1.6852,0;1.2288,6.7339,0;0,2.0104,0;6.2558,3.5269,0;2.6946,5.5909,0;1.1236,-1.3417,0;8.6046,6.1691,0;3.7985,2.2323,0;-1.4629,-1.1481,0;9.7234,3.8292,0;2.5912,.7997,0;6.0169,6.377,0;3.9103,6.0144,0;.8886,7.6743,0;1.2132,2.441,0;5.2786,4.365,0;-.321,-.3833,0;8.492,4.4392,0;2.3595,3.1991,0;-1.36,.5838,0;8.1698,3.0568,0;1.3262,4.1724,0;1.0376,.0273,0;7.4598,5.4135,0;3.7205,3.6018,0;-1.3597,1.4149,0;7.4488,2.6436,0;1.3314,5.0034,0;1.3597,1.4149,0;6.0959,5.0026,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;6.3876,1.3642,0;5.6209,2.0062,0;5.6832,1.3018,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;9.0974,6.254,0;3.6242,1.7637,0;-1.9551,-1.2359,0;10.0445,3.4459,0;2.9122,.4164,0;6.1897,6.8461,0;3.5927,6.4006,0;.3963,7.7621,0;
Duplicates	ChEBI30957_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30957_s0.sdf