CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28554 (8275)

Formula C₃₆H₆₂O₃₁

MW 990.87

InChIKey NCIHJQNXRKJRMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 67

Number_Rings 6

Number_Bonds 134

Rotat_Bonds 37

Unbranched_Chain 2

Chiral_Centers 29

ONatoms 31

HB_Donor 20

HB_Acceptor 20

OpenEye_HB_Donors 20

OpenEye_HB_Acceptors 31

Lipinski_HB_Donors 20

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -10.43

logP -14.0988

PSA 506.13

MR 197.691

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1334.29577

PM7_Total_Energy_ev -14412.22081

PM7_Electronic_Energy_ev -204492.52744

PM7_Dipole_Debye 7.34852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev 0.668

PM7_COSMO_Area_square_ang 692.02

PM7_COSMO_Volue_cubic_ang 1094.8

PM7_Electron_Affinity_ev -0.668

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 10.768

PM7_Global_Hardness_ev 5.384

PM7_Global_Softness_ev 0.18573551263001487

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -1.346

PM7_Electrophilicity_ev 2.065439821693908

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

SMILES C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)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/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2

InChI_3D 1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1

AuxInfo 1/0/N:30,35,33,34,32,31,36,18,23,21,22,20,19,7,9,10,8,6,11,2,4,5,3,1,13,16,15,14,12,17,25,28,27,26,24,29,60,61,62,49,51,52,50,48,53,44,46,47,45,43,55,58,57,56,54,59,65,67,66,64,38,40,41,39,37,42,63/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;s1;s2;s3;s5;s4;s11;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s19s24;s18s25;s20s26;s21s28;s22s27;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s35;s36;s24s29;s26s31;s25s33;s27s32;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;-7.9756,-5.2428,0;-3.0314,6.5242,0;-11.7853,-.1634,0;-9.3258,5.6902,0;-.8675,.4975,0;-7.0994,-4.7607,0;-3.8989,6.0267,0;-10.9267,-.6761,0;-9.3346,4.6902,0;3.4168,4.3576,0;.8675,.4975,0;-8.8342,-4.73,0;-2.1639,6.0267,0;-8.4582,6.1876,0;-11.7764,.8366,0;2.717,3.6411,0;-7.0816,-3.7557,0;-.8675,1.5027,0;-3.8989,5.0215,0;-10.0503,-.1838,0;-8.467,4.1825,0;2.95,5.2419,0;.8675,1.5027,0;-8.8164,-3.725,0;-2.1639,5.0215,0;-7.5907,5.6799,0;-10.9,1.3289,0;1.8182,4.0831,0;-6.4477,-2.1245,0;-1.2132,2.441,0;-5.6217,5.3287,0;-9.4745,-1.8363,0;-9.6024,2.8508,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-7.94,-3.2327,0;-3.0314,4.5138,0;-10.0325,.8212,0;-7.5907,4.6748,0;1.9633,5.0772,0;1.1236,-1.3417,0;-9.1228,-6.5643,0;-1.9078,7.8658,0;-13.5053,.1592,0;-9.9162,7.3376,0;-1.4629,-1.1481,0;-6.5333,-6.4166,0;-4.4943,7.6723,0;-12.0699,-2.0011,0;-11.0555,5.0076,0;4.5352,3.0116,0;1.8525,.6702,0;-10.5522,-4.3973,0;-1.179,5.854,0;-7.3267,7.5227,0;-12.3571,2.4875,0;2.1836,2.7953,0;-6.0854,-1.1925,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-1.5589,3.3794,0;-9.1454,-2.7806,0;-6.6062,5.5043,0;-10.2512,2.0899,0;-.321,-.3833,0;-7.6614,-5.6317,0;-3.3525,6.9075,0;-11.9623,-.631,0;-9.8188,5.6068,0;-1.36,.5838,0;-6.6055,-4.6831,0;-4.3914,5.9403,0;-10.6102,-1.0632,0;-9.5088,4.2216,0;3.8324,4.6356,0;1.0376,.0273,0;-9.0126,-5.1971,0;-1.9938,6.4969,0;-8.7781,6.5719,0;-12.2696,.7546,0;3.1095,3.3314,0;-6.591,-3.8522,0;-1.3597,1.4149,0;-4.0718,4.5523,0;-9.5566,-.1047,0;-8.1494,3.7963,0;3.4145,5.4269,0;1.3597,1.4149,0;-9.3101,-3.804,0;-1.6717,5.1093,0;-7.4178,6.1491,0;-11.2176,1.7151,0;-5.9816,-2.3057,0;-6.9137,-1.9434,0;-.744,2.6139,0;-1.6824,2.2682,0;-5.5339,5.821,0;-5.7095,4.8365,0;-9.9466,-2.0009,0;-9.0023,-1.6718,0;-9.9829,3.1752,0;-9.2219,2.5264,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-8.9596,-7.037,0;-2.0793,8.3355,0;-13.8308,-.2204,0;-10.4081,7.4269,0;-1.9551,-1.2359,0;-6.0427,-6.5131,0;-4.9865,7.7601,0;-11.9053,-2.4732,0;-11.3799,4.6271,0;5.028,3.0961,0;2.1735,.2869,0;-10.88,-4.7749,0;-.8579,6.2373,0;-7.4954,7.9933,0;-12.8485,2.5796,0;2.4166,2.3528,0;-5.5912,-1.1163,0;2.5607,8.2479,0;-.2557,5.0572,0;

Duplicates ChEBI28554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.sdf

Formula	C₃₆H₆₂O₃₁
MW	990.87
InChIKey	NCIHJQNXRKJRMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	67
Number_Rings	6
Number_Bonds	134
Rotat_Bonds	37
Unbranched_Chain	2
Chiral_Centers	29
ONatoms	31
HB_Donor	20
HB_Acceptor	20
OpenEye_HB_Donors	20
OpenEye_HB_Acceptors	31
Lipinski_HB_Donors	20
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-10.43
logP	-14.0988
PSA	506.13
MR	197.691
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1334.29577
PM7_Total_Energy_ev	-14412.22081
PM7_Electronic_Energy_ev	-204492.52744
PM7_Dipole_Debye	7.34852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	0.668
PM7_COSMO_Area_square_ang	692.02
PM7_COSMO_Volue_cubic_ang	1094.8
PM7_Electron_Affinity_ev	-0.668
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	10.768
PM7_Global_Hardness_ev	5.384
PM7_Global_Softness_ev	0.18573551263001487
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-1.346
PM7_Electrophilicity_ev	2.065439821693908
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)COC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]([C@@H]([C@H]4O)O)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/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2
InChI_3D	1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1
AuxInfo	1/0/N:30,35,33,34,32,31,36,18,23,21,22,20,19,7,9,10,8,6,11,2,4,5,3,1,13,16,15,14,12,17,25,28,27,26,24,29,60,61,62,49,51,52,50,48,53,44,46,47,45,43,55,58,57,56,54,59,65,67,66,64,38,40,41,39,37,42,63/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s5;;s1;s2;s3;s5;s4;s11;s7;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s19s24;s18s25;s20s26;s21s28;s22s27;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s35;s36;s24s29;s26s31;s25s33;s27s32;s28s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:;-7.9756,-5.2428,0;-3.0314,6.5242,0;-11.7853,-.1634,0;-9.3258,5.6902,0;-.8675,.4975,0;-7.0994,-4.7607,0;-3.8989,6.0267,0;-10.9267,-.6761,0;-9.3346,4.6902,0;3.4168,4.3576,0;.8675,.4975,0;-8.8342,-4.73,0;-2.1639,6.0267,0;-8.4582,6.1876,0;-11.7764,.8366,0;2.717,3.6411,0;-7.0816,-3.7557,0;-.8675,1.5027,0;-3.8989,5.0215,0;-10.0503,-.1838,0;-8.467,4.1825,0;2.95,5.2419,0;.8675,1.5027,0;-8.8164,-3.725,0;-2.1639,5.0215,0;-7.5907,5.6799,0;-10.9,1.3289,0;1.8182,4.0831,0;-6.4477,-2.1245,0;-1.2132,2.441,0;-5.6217,5.3287,0;-9.4745,-1.8363,0;-9.6024,2.8508,0;2.4796,6.9275,0;.849,4.3295,0;0,2.0104,0;-7.94,-3.2327,0;-3.0314,4.5138,0;-10.0325,.8212,0;-7.5907,4.6748,0;1.9633,5.0772,0;1.1236,-1.3417,0;-9.1228,-6.5643,0;-1.9078,7.8658,0;-13.5053,.1592,0;-9.9162,7.3376,0;-1.4629,-1.1481,0;-6.5333,-6.4166,0;-4.4943,7.6723,0;-12.0699,-2.0011,0;-11.0555,5.0076,0;4.5352,3.0116,0;1.8525,.6702,0;-10.5522,-4.3973,0;-1.179,5.854,0;-7.3267,7.5227,0;-12.3571,2.4875,0;2.1836,2.7953,0;-6.0854,-1.1925,0;2.2108,7.8907,0;-.1201,4.5759,0;1.2132,2.441,0;-1.5589,3.3794,0;-9.1454,-2.7806,0;-6.6062,5.5043,0;-10.2512,2.0899,0;-.321,-.3833,0;-7.6614,-5.6317,0;-3.3525,6.9075,0;-11.9623,-.631,0;-9.8188,5.6068,0;-1.36,.5838,0;-6.6055,-4.6831,0;-4.3914,5.9403,0;-10.6102,-1.0632,0;-9.5088,4.2216,0;3.8324,4.6356,0;1.0376,.0273,0;-9.0126,-5.1971,0;-1.9938,6.4969,0;-8.7781,6.5719,0;-12.2696,.7546,0;3.1095,3.3314,0;-6.591,-3.8522,0;-1.3597,1.4149,0;-4.0718,4.5523,0;-9.5566,-.1047,0;-8.1494,3.7963,0;3.4145,5.4269,0;1.3597,1.4149,0;-9.3101,-3.804,0;-1.6717,5.1093,0;-7.4178,6.1491,0;-11.2176,1.7151,0;-5.9816,-2.3057,0;-6.9137,-1.9434,0;-.744,2.6139,0;-1.6824,2.2682,0;-5.5339,5.821,0;-5.7095,4.8365,0;-9.9466,-2.0009,0;-9.0023,-1.6718,0;-9.9829,3.1752,0;-9.2219,2.5264,0;2.9612,7.0619,0;1.998,6.7931,0;.9722,4.8141,0;.7258,3.8449,0;.9521,-1.8113,0;-8.9596,-7.037,0;-2.0793,8.3355,0;-13.8308,-.2204,0;-10.4081,7.4269,0;-1.9551,-1.2359,0;-6.0427,-6.5131,0;-4.9865,7.7601,0;-11.9053,-2.4732,0;-11.3799,4.6271,0;5.028,3.0961,0;2.1735,.2869,0;-10.88,-4.7749,0;-.8579,6.2373,0;-7.4954,7.9933,0;-12.8485,2.5796,0;2.4166,2.3528,0;-5.5912,-1.1163,0;2.5607,8.2479,0;-.2557,5.0572,0;
Duplicates	ChEBI28554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28554.sdf