CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182003 (97315)

Formula C₃₂H₅₄O₁₅

MW 678.77

InChIKey SKOYDNZXMHBVBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 102

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 15

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.09

logP 0.9924

PSA 213.81

MR 164.79

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -728.03577

PM7_Total_Energy_ev -9091.67447

PM7_Electronic_Energy_ev -111945.89005

PM7_Dipole_Debye 1.84251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev 0.6

PM7_COSMO_Area_square_ang 570.47

PM7_COSMO_Volue_cubic_ang 850.82

PM7_Electron_Affinity_ev -0.6

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 10.948

PM7_Global_Hardness_ev 5.474

PM7_Global_Softness_ev 0.18268176835951772

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -1.3685

PM7_Electrophilicity_ev 2.1698827183047134

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-3,4-bis(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl 3-methylbutanoate

SMILES C(=O)(CC(C)C)OC1C(C(OC1COC(=O)CC(C)C)(COC(=O)CC(C)C)OC2C(C(C(C(O2)CO)O)O)O)OC(=O)CC(C)C

Canonical_SMILES OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(C)C)O[C@@H]([C@H]([C@@H]2OC(=O)CC(C)C)OC(=O)CC(C)C)COC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C32H54O15/c1-16(2)9-22(34)41-14-21-29(44-24(36)11-18(5)6)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-28(40)27(39)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3

InChI_3D 1S/C32H54O15/c1-16(2)9-22(34)41-14-21-29(44-24(36)11-18(5)6)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-28(40)27(39)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3/t20-,21-,26-,27+,28-,29-,30+,31-,32+/m1/s1

AuxInfo 1/0/N:18,19,20,21,14,15,16,17,24,25,22,23,26,27,28,31,32,29,30,10,11,3,4,1,2,6,5,8,7,9,12,13,42,35,36,33,34,40,39,41,45,46,37,43,44,38,47/E:(1,2)(3,4)(5,6)(7,8)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s6;s7;s8;s9;;;;;;;;;s1;s2;s3;s4;s10;s11;s13;s14s15s22;s16s17s23;s18s19s24;s20s21s25;d1;d2;d3;d4;s10s12;s11s13;s5;s6;s8;s26;s1s7;s2s9;s3s27;s4s28;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;s41;s42;/rC:3.4501,1.9467,0;.9251,2.1305,0;4.6931,6.2675,0;-1.0774,3.156,0;;-.8675,.4975,0;3.1575,3.6539,0;.8675,.4975,0;2.4577,2.9374,0;-.8675,1.5027,0;2.6907,4.5382,0;.8675,1.5027,0;1.5589,3.3794,0;5.4974,1.0476,0;5.3674,-.3607,0;-.8915,3.4343,0;-.4725,4.785,0;6.1813,7.9364,0;7.4803,7.3772,0;-3.2621,2.6796,0;-3.9849,3.8952,0;4.0892,1.1776,0;.4592,3.0153,0;5.6221,6.6374,0;-2.0466,3.4024,0;-2.5903,1.1954,0;3.6198,4.9081,0;.5898,3.6258,0;4.7283,.4084,0;-.0067,3.9002,0;6.5512,7.0073,0;-3.0157,3.6488,0;2.4644,1.7778,0;.3917,1.2846,0;3.9082,6.8872,0;-.8062,2.1935,0;0,2.0104,0;1.704,4.3734,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;3.7966,2.8847,0;1.9243,2.0915,0;4.5489,5.278,0;-.3794,3.8722,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.5731,3.9318,0;1.0376,.0273,0;2.8502,2.6276,0;-1.0404,1.9719,0;2.5563,5.0198,0;1.3597,1.4149,0;5.8169,.663,0;5.1778,1.4321,0;5.8819,1.3671,0;5.7519,-.0411,0;4.9828,-.6802,0;5.6869,-.7452,0;-.6586,2.9919,0;-1.1245,3.8767,0;-1.3339,3.2013,0;-.915,4.5521,0;-.0301,5.0179,0;-.7055,5.2274,0;6.6458,8.1213,0;5.7168,7.7514,0;5.9964,8.4009,0;7.2953,7.8417,0;7.6652,6.9127,0;7.9448,7.5622,0;-2.7775,2.5564,0;-3.7467,2.8028,0;-3.3853,2.1951,0;-4.1081,3.4106,0;-3.8617,4.3798,0;-4.4695,4.0184,0;4.4737,1.4971,0;3.7046,.858,0;.9016,3.2482,0;.0168,2.7824,0;5.4372,7.1019,0;5.8071,6.1729,0;-2.1697,2.9178,0;-1.9234,3.887,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.8047,4.4435,0;3.4348,5.3726,0;.4666,3.1412,0;.713,4.1104,0;4.3437,.0889,0;.4358,4.1331,0;6.7362,6.5428,0;-2.8925,4.1334,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates ChEBI182003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.sdf

Formula	C₃₂H₅₄O₁₅
MW	678.77
InChIKey	SKOYDNZXMHBVBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	102
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	15
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.09
logP	0.9924
PSA	213.81
MR	164.79
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-728.03577
PM7_Total_Energy_ev	-9091.67447
PM7_Electronic_Energy_ev	-111945.89005
PM7_Dipole_Debye	1.84251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	0.6
PM7_COSMO_Area_square_ang	570.47
PM7_COSMO_Volue_cubic_ang	850.82
PM7_Electron_Affinity_ev	-0.6
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	10.948
PM7_Global_Hardness_ev	5.474
PM7_Global_Softness_ev	0.18268176835951772
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-1.3685
PM7_Electrophilicity_ev	2.1698827183047134
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-3,4-bis(3-methylbutanoyloxy)-5-(3-methylbutanoyloxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methyl 3-methylbutanoate
SMILES	C(=O)(CC(C)C)OC1C(C(OC1COC(=O)CC(C)C)(COC(=O)CC(C)C)OC2C(C(C(C(O2)CO)O)O)O)OC(=O)CC(C)C
Canonical_SMILES	OC[C@H]1O[C@H](O[C@]2(COC(=O)CC(C)C)O[C@@H]([C@H]([C@@H]2OC(=O)CC(C)C)OC(=O)CC(C)C)COC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C32H54O15/c1-16(2)9-22(34)41-14-21-29(44-24(36)11-18(5)6)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-28(40)27(39)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3
InChI_3D	1S/C32H54O15/c1-16(2)9-22(34)41-14-21-29(44-24(36)11-18(5)6)30(45-25(37)12-19(7)8)32(46-21,15-42-23(35)10-17(3)4)47-31-28(40)27(39)26(38)20(13-33)43-31/h16-21,26-31,33,38-40H,9-15H2,1-8H3/t20-,21-,26-,27+,28-,29-,30+,31-,32+/m1/s1
AuxInfo	1/0/N:18,19,20,21,14,15,16,17,24,25,22,23,26,27,28,31,32,29,30,10,11,3,4,1,2,6,5,8,7,9,12,13,42,35,36,33,34,40,39,41,45,46,37,43,44,38,47/E:(1,2)(3,4)(5,6)(7,8)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s7;s6;s7;s8;s9;;;;;;;;;s1;s2;s3;s4;s10;s11;s13;s14s15s22;s16s17s23;s18s19s24;s20s21s25;d1;d2;d3;d4;s10s12;s11s13;s5;s6;s8;s26;s1s7;s2s9;s3s27;s4s28;s12s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;s41;s42;/rC:3.4501,1.9467,0;.9251,2.1305,0;4.6931,6.2675,0;-1.0774,3.156,0;;-.8675,.4975,0;3.1575,3.6539,0;.8675,.4975,0;2.4577,2.9374,0;-.8675,1.5027,0;2.6907,4.5382,0;.8675,1.5027,0;1.5589,3.3794,0;5.4974,1.0476,0;5.3674,-.3607,0;-.8915,3.4343,0;-.4725,4.785,0;6.1813,7.9364,0;7.4803,7.3772,0;-3.2621,2.6796,0;-3.9849,3.8952,0;4.0892,1.1776,0;.4592,3.0153,0;5.6221,6.6374,0;-2.0466,3.4024,0;-2.5903,1.1954,0;3.6198,4.9081,0;.5898,3.6258,0;4.7283,.4084,0;-.0067,3.9002,0;6.5512,7.0073,0;-3.0157,3.6488,0;2.4644,1.7778,0;.3917,1.2846,0;3.9082,6.8872,0;-.8062,2.1935,0;0,2.0104,0;1.704,4.3734,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-3.5748,1.0198,0;3.7966,2.8847,0;1.9243,2.0915,0;4.5489,5.278,0;-.3794,3.8722,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;3.5731,3.9318,0;1.0376,.0273,0;2.8502,2.6276,0;-1.0404,1.9719,0;2.5563,5.0198,0;1.3597,1.4149,0;5.8169,.663,0;5.1778,1.4321,0;5.8819,1.3671,0;5.7519,-.0411,0;4.9828,-.6802,0;5.6869,-.7452,0;-.6586,2.9919,0;-1.1245,3.8767,0;-1.3339,3.2013,0;-.915,4.5521,0;-.0301,5.0179,0;-.7055,5.2274,0;6.6458,8.1213,0;5.7168,7.7514,0;5.9964,8.4009,0;7.2953,7.8417,0;7.6652,6.9127,0;7.9448,7.5622,0;-2.7775,2.5564,0;-3.7467,2.8028,0;-3.3853,2.1951,0;-4.1081,3.4106,0;-3.8617,4.3798,0;-4.4695,4.0184,0;4.4737,1.4971,0;3.7046,.858,0;.9016,3.2482,0;.0168,2.7824,0;5.4372,7.1019,0;5.8071,6.1729,0;-2.1697,2.9178,0;-1.9234,3.887,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.8047,4.4435,0;3.4348,5.3726,0;.4666,3.1412,0;.713,4.1104,0;4.3437,.0889,0;.4358,4.1331,0;6.7362,6.5428,0;-2.8925,4.1334,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	ChEBI182003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182003.sdf