CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27387_s0 (7569)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey FBJQEBRMDXPWNX-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 -6.18

logP -7.573

PSA 268.68

MR 100.503

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -689.17264

PM7_Total_Energy_ev -7367.48519

PM7_Electronic_Energy_ev -68511.87796

PM7_Dipole_Debye 3.96045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev 0.769

PM7_COSMO_Area_square_ang 426.28

PM7_COSMO_Volue_cubic_ang 549.27

PM7_Electron_Affinity_ev -0.769

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 10.996

PM7_Global_Hardness_ev 5.498

PM7_Global_Softness_ev 0.18188432157148055

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.3745

PM7_Electrophilicity_ev 2.0337796471444163

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

SMILES C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

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

InChI_3D 1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/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:16,17,18,10,11,12,5,4,6,1,2,3,7,8,9,13,14,15,32,26,25,27,22,23,24,28,29,30,31,33,34,19,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s11;s12;s11s13;s10s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s15s17;s14s18;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:;2.8521,10.1769,0;-2.4787,6.7278,0;-.8675,.4975,0;3.5076,9.4217,0;-1.4958,6.9121,0;.8675,.4975,0;1.8692,9.9926,0;-2.8161,5.7864,0;3.1768,8.4725,0;-.8675,1.5027,0;-.8437,6.1471,0;.8675,1.5027,0;1.5384,9.0434,0;-2.1639,5.0215,0;3.2078,6.7227,0;-1.4725,3.1448,0;.268,7.4987,0;0,2.0104,0;2.1906,8.2785,0;-1.1744,5.198,0;1.1236,-1.3417,0;2.2325,11.8136,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;4.6113,10.7798,0;-2.1105,8.5506,0;2.5912,.7997,0;.142,10.2744,0;-3.9317,4.4381,0;1.2132,2.441,0;3.2255,5.7229,0;-1.8182,4.0831,0;.9032,8.271,0;-.321,-.3833,0;3.2814,10.4333,0;-2.4832,7.2278,0;-1.36,.5838,0;3.9442,9.1781,0;-1.065,7.1659,0;1.0376,.0273,0;1.8633,10.4926,0;-3.2506,6.0338,0;3.6705,8.3934,0;-1.3597,1.4149,0;-.4077,5.9023,0;1.3597,1.4149,0;1.1025,9.2882,0;-2.5955,4.7689,0;3.7077,6.7316,0;2.7079,6.7139,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.1182,7.8163,0;.6541,7.1811,0;.9521,-1.8113,0;2.549,12.2007,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;5.105,10.7007,0;-1.7928,8.9367,0;2.9122,.4164,0;-.035,10.742,0;-4.4247,4.5215,0;.8933,2.8253,0;3.6629,5.4806,0;

Duplicates ChEBI27387_s0;ChEBI27649_s0;ChEBI50389;ChEBI61611_s0;ChEBI61765;ChEBI71421;ChEBI145646;ChEBI146595;ChEBI146923;ChEBI148308_s0;ChEBI148456;ChEBI148593;ChEBI150024;ChEBI150061_s0;ChEBI150340;ChEBI150993_s0;ChEBI151006;ChEBI151376;ChEBI152328;ChEBI153099;ChEBI153480;ChEBI153903_s0;ChEBI154106_s0;ChEBI154332;ChEBI154367;ChEBI155199;ChEBI155213;ChEBI155215

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	FBJQEBRMDXPWNX-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	-6.18
logP	-7.573
PSA	268.68
MR	100.503
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-689.17264
PM7_Total_Energy_ev	-7367.48519
PM7_Electronic_Energy_ev	-68511.87796
PM7_Dipole_Debye	3.96045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	0.769
PM7_COSMO_Area_square_ang	426.28
PM7_COSMO_Volue_cubic_ang	549.27
PM7_Electron_Affinity_ev	-0.769
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	10.996
PM7_Global_Hardness_ev	5.498
PM7_Global_Softness_ev	0.18188432157148055
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.3745
PM7_Electrophilicity_ev	2.0337796471444163
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2
InChI_3D	1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/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:16,17,18,10,11,12,5,4,6,1,2,3,7,8,9,13,14,15,32,26,25,27,22,23,24,28,29,30,31,33,34,19,20,21/rA:66cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s5;s4;s6;s7;s8;s9;s10;s11;s12;s11s13;s10s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s15s17;s14s18;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:;2.8521,10.1769,0;-2.4787,6.7278,0;-.8675,.4975,0;3.5076,9.4217,0;-1.4958,6.9121,0;.8675,.4975,0;1.8692,9.9926,0;-2.8161,5.7864,0;3.1768,8.4725,0;-.8675,1.5027,0;-.8437,6.1471,0;.8675,1.5027,0;1.5384,9.0434,0;-2.1639,5.0215,0;3.2078,6.7227,0;-1.4725,3.1448,0;.268,7.4987,0;0,2.0104,0;2.1906,8.2785,0;-1.1744,5.198,0;1.1236,-1.3417,0;2.2325,11.8136,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;4.6113,10.7798,0;-2.1105,8.5506,0;2.5912,.7997,0;.142,10.2744,0;-3.9317,4.4381,0;1.2132,2.441,0;3.2255,5.7229,0;-1.8182,4.0831,0;.9032,8.271,0;-.321,-.3833,0;3.2814,10.4333,0;-2.4832,7.2278,0;-1.36,.5838,0;3.9442,9.1781,0;-1.065,7.1659,0;1.0376,.0273,0;1.8633,10.4926,0;-3.2506,6.0338,0;3.6705,8.3934,0;-1.3597,1.4149,0;-.4077,5.9023,0;1.3597,1.4149,0;1.1025,9.2882,0;-2.5955,4.7689,0;3.7077,6.7316,0;2.7079,6.7139,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.1182,7.8163,0;.6541,7.1811,0;.9521,-1.8113,0;2.549,12.2007,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;5.105,10.7007,0;-1.7928,8.9367,0;2.9122,.4164,0;-.035,10.742,0;-4.4247,4.5215,0;.8933,2.8253,0;3.6629,5.4806,0;
Duplicates	ChEBI27387_s0;ChEBI27649_s0;ChEBI50389;ChEBI61611_s0;ChEBI61765;ChEBI71421;ChEBI145646;ChEBI146595;ChEBI146923;ChEBI148308_s0;ChEBI148456;ChEBI148593;ChEBI150024;ChEBI150061_s0;ChEBI150340;ChEBI150993_s0;ChEBI151006;ChEBI151376;ChEBI152328;ChEBI153099;ChEBI153480;ChEBI153903_s0;ChEBI154106_s0;ChEBI154332;ChEBI154367;ChEBI155199;ChEBI155213;ChEBI155215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27387_s0.sdf