CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28191_s0 (8081)

Formula C₁₈H₃₂O₁₆

MW 504.44

InChIKey QSESWLKFTMBIPZ-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 -683.23061

PM7_Total_Energy_ev -7367.23649

PM7_Electronic_Energy_ev -67109.00987

PM7_Dipole_Debye 3.68212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.469

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 442.32

PM7_COSMO_Volue_cubic_ang 549.94

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 10.469

PM7_Energy_Gap_ev 11.296

PM7_Global_Hardness_ev 5.648

PM7_Global_Softness_ev 0.17705382436260622

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.412

PM7_Electrophilicity_ev 2.0575461225212464

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

SMILES C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O

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

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

InChI_3D 1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/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:16,18,17,10,12,11,5,4,1,2,3,7,8,9,6,13,15,14,31,32,26,25,22,23,24,27,28,29,30,34,19,20,21,33/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;s7;s8;s9;s13;s16;s18;s6s14;s15s17;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:;-2.7865,11.1913,0;-2.4787,6.7278,0;-.8675,.4975,0;-1.8047,11.3813,0;-1.4958,6.9121,0;.8675,.4975,0;-3.1183,10.2479,0;-2.8161,5.7864,0;-1.148,10.6203,0;-.8675,1.5027,0;-.8437,6.1471,0;.8675,1.5027,0;-2.4617,9.4869,0;-2.1639,5.0215,0;.3827,9.7722,0;-1.4725,3.1448,0;.6821,5.2901,0;0,2.0104,0;-1.4732,9.6692,0;-1.1744,5.198,0;1.1236,-1.3417,0;-4.5136,11.4732,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;-2.4289,13.0162,0;2.5912,.7997,0;-4.226,8.8931,0;-3.9317,4.4381,0;1.2132,2.441,0;1.2575,9.2875,0;1.554,4.8003,0;-2.1105,8.5506,0;-1.8182,4.0831,0;-.321,-.3833,0;-2.7938,11.6913,0;-2.4832,7.2278,0;-1.36,.5838,0;-1.3754,11.6377,0;-1.065,7.1659,0;1.0376,.0273,0;-3.5542,10.4928,0;-3.2506,6.0338,0;-.8327,11.0083,0;-1.3597,1.4149,0;-.526,6.5333,0;1.3597,1.4149,0;-2.8917,9.2318,0;-2.5955,4.7689,0;.6251,10.2095,0;.1404,9.3348,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.927,5.726,0;.4372,4.8541,0;.9521,-1.8113,0;-4.6906,11.9408,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;-2.1136,13.4042,0;2.9122,.4164,0;-4.7195,8.9736,0;-4.4247,4.5215,0;.8933,2.8253,0;1.686,9.5452,0;1.984,5.0554,0;

Duplicates ChEBI28191_s0;ChEBI145623;ChEBI148799;ChEBI151316;ChEBI152067;ChEBI152617;ChEBI154119;ChEBI154428;ChEBI154938;ChEBI155486

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.sdf

Formula	C₁₈H₃₂O₁₆
MW	504.44
InChIKey	QSESWLKFTMBIPZ-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	-683.23061
PM7_Total_Energy_ev	-7367.23649
PM7_Electronic_Energy_ev	-67109.00987
PM7_Dipole_Debye	3.68212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.469
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	442.32
PM7_COSMO_Volue_cubic_ang	549.94
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	10.469
PM7_Energy_Gap_ev	11.296
PM7_Global_Hardness_ev	5.648
PM7_Global_Softness_ev	0.17705382436260622
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.412
PM7_Electrophilicity_ev	2.0575461225212464
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)COC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2
InChI_3D	1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/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:16,18,17,10,12,11,5,4,1,2,3,7,8,9,6,13,15,14,31,32,26,25,22,23,24,27,28,29,30,34,19,20,21,33/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;s7;s8;s9;s13;s16;s18;s6s14;s15s17;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:;-2.7865,11.1913,0;-2.4787,6.7278,0;-.8675,.4975,0;-1.8047,11.3813,0;-1.4958,6.9121,0;.8675,.4975,0;-3.1183,10.2479,0;-2.8161,5.7864,0;-1.148,10.6203,0;-.8675,1.5027,0;-.8437,6.1471,0;.8675,1.5027,0;-2.4617,9.4869,0;-2.1639,5.0215,0;.3827,9.7722,0;-1.4725,3.1448,0;.6821,5.2901,0;0,2.0104,0;-1.4732,9.6692,0;-1.1744,5.198,0;1.1236,-1.3417,0;-4.5136,11.4732,0;-4.2042,7.0198,0;-1.4629,-1.1481,0;-2.4289,13.0162,0;2.5912,.7997,0;-4.226,8.8931,0;-3.9317,4.4381,0;1.2132,2.441,0;1.2575,9.2875,0;1.554,4.8003,0;-2.1105,8.5506,0;-1.8182,4.0831,0;-.321,-.3833,0;-2.7938,11.6913,0;-2.4832,7.2278,0;-1.36,.5838,0;-1.3754,11.6377,0;-1.065,7.1659,0;1.0376,.0273,0;-3.5542,10.4928,0;-3.2506,6.0338,0;-.8327,11.0083,0;-1.3597,1.4149,0;-.526,6.5333,0;1.3597,1.4149,0;-2.8917,9.2318,0;-2.5955,4.7689,0;.6251,10.2095,0;.1404,9.3348,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.927,5.726,0;.4372,4.8541,0;.9521,-1.8113,0;-4.6906,11.9408,0;-4.3785,7.4884,0;-1.9551,-1.2359,0;-2.1136,13.4042,0;2.9122,.4164,0;-4.7195,8.9736,0;-4.4247,4.5215,0;.8933,2.8253,0;1.686,9.5452,0;1.984,5.0554,0;
Duplicates	ChEBI28191_s0;ChEBI145623;ChEBI148799;ChEBI151316;ChEBI152067;ChEBI152617;ChEBI154119;ChEBI154428;ChEBI154938;ChEBI155486
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28191_s0.sdf