CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191850_s0 (105591)

Formula C₂₇H₃₆O₉

MW 504.58

InChIKey ATQIQIBBBWQWOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.87

logP 1.9563

PSA 142.75

MR 134.773

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.63799

PM7_Total_Energy_ev -6458.27706

PM7_Electronic_Energy_ev -52586.46188

PM7_Dipole_Debye 4.77501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -1.382

PM7_COSMO_Area_square_ang 568.02

PM7_COSMO_Volue_cubic_ang 624.1

PM7_Electron_Affinity_ev 1.382

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 3.395151136036813

OPENEYE_Name ~{O}1-methyl ~{O}16-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{Z},4~{E},6~{E},8~{E},10~{Z},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

SMILES C(=CC=C(C=CC=C(C(=O)OC)C)C)C=C(C=CC=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)C

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

InChI 1/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3

InChI_3D 1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+/t21-,22-,23+,24+,27+/m1/s1

AuxInfo 1/0/N:23,22,25,24,26,2,1,4,3,8,7,6,5,10,9,27,12,11,14,13,20,18,17,19,16,15,21,34,32,31,33,29,28,36,30,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;s5w7;s6w8;w9;w10;s13;s14;;s17;s17;s18;s19;s11;s12;s13;s14;;s20;d15;d16;s20s21;s17;s18;s19;s27;s15s21;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;/rC:5.172,8.176,0;6.1575,8.3458,0;2.5096,5.9598,0;9.408,7.1482,0;3.4951,6.1296,0;8.4225,6.9785,0;4.8263,7.2377,0;6.7973,7.5772,0;2.1639,5.0215,0;10.0478,6.3797,0;3.8408,7.0679,0;7.7828,7.747,0;1.1784,4.8517,0;11.0333,6.5494,0;.8327,3.9134,0;11.673,5.7809,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2011,7.8365,0;8.1285,8.6854,0;.5387,5.6203,0;11.379,7.4878,0;11.9671,4.074,0;-2.5903,1.1954,0;-.1528,3.7436,0;12.6585,5.9506,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.4725,3.1448,0;11.3273,4.8425,0;4.8521,8.5603,0;6.3304,8.815,0;2.1898,6.3441,0;9.5809,7.6174,0;3.815,5.7453,0;8.2497,6.5093,0;5.1462,6.8534,0;6.6244,7.1081,0;2.4838,4.6372,0;9.8749,5.9105,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.8168,7.5166,0;3.5854,8.1564,0;2.8812,8.2208,0;8.5977,8.5125,0;7.6593,8.8582,0;8.3013,9.1545,0;.1544,5.3004,0;.923,5.9402,0;.2188,6.0046,0;11.8482,7.3149,0;10.9098,7.6606,0;11.5518,7.9569,0;12.3514,4.3938,0;11.5828,3.7541,0;12.287,3.6897,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI191850_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.sdf

Formula	C₂₇H₃₆O₉
MW	504.58
InChIKey	ATQIQIBBBWQWOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.87
logP	1.9563
PSA	142.75
MR	134.773
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.63799
PM7_Total_Energy_ev	-6458.27706
PM7_Electronic_Energy_ev	-52586.46188
PM7_Dipole_Debye	4.77501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-1.382
PM7_COSMO_Area_square_ang	568.02
PM7_COSMO_Volue_cubic_ang	624.1
PM7_Electron_Affinity_ev	1.382
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	3.395151136036813
OPENEYE_Name	~{O}1-methyl ~{O}16-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{Z},4~{E},6~{E},8~{E},10~{Z},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILES	C(=CC=C(C=CC=C(C(=O)OC)C)C)C=C(C=CC=C(C(=O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=CC=CC=C(C=CC=C(/C(=O)OC)C)/C)/C)/C)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3
InChI_3D	1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+/t21-,22-,23+,24+,27+/m1/s1
AuxInfo	1/0/N:23,22,25,24,26,2,1,4,3,8,7,6,5,10,9,27,12,11,14,13,20,18,17,19,16,15,21,34,32,31,33,29,28,36,30,35/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;s5w7;s6w8;w9;w10;s13;s14;;s17;s17;s18;s19;s11;s12;s13;s14;;s20;d15;d16;s20s21;s17;s18;s19;s27;s15s21;s16s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;/rC:5.172,8.176,0;6.1575,8.3458,0;2.5096,5.9598,0;9.408,7.1482,0;3.4951,6.1296,0;8.4225,6.9785,0;4.8263,7.2377,0;6.7973,7.5772,0;2.1639,5.0215,0;10.0478,6.3797,0;3.8408,7.0679,0;7.7828,7.747,0;1.1784,4.8517,0;11.0333,6.5494,0;.8327,3.9134,0;11.673,5.7809,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2011,7.8365,0;8.1285,8.6854,0;.5387,5.6203,0;11.379,7.4878,0;11.9671,4.074,0;-2.5903,1.1954,0;-.1528,3.7436,0;12.6585,5.9506,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.4725,3.1448,0;11.3273,4.8425,0;4.8521,8.5603,0;6.3304,8.815,0;2.1898,6.3441,0;9.5809,7.6174,0;3.815,5.7453,0;8.2497,6.5093,0;5.1462,6.8534,0;6.6244,7.1081,0;2.4838,4.6372,0;9.8749,5.9105,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.8168,7.5166,0;3.5854,8.1564,0;2.8812,8.2208,0;8.5977,8.5125,0;7.6593,8.8582,0;8.3013,9.1545,0;.1544,5.3004,0;.923,5.9402,0;.2188,6.0046,0;11.8482,7.3149,0;10.9098,7.6606,0;11.5518,7.9569,0;12.3514,4.3938,0;11.5828,3.7541,0;12.287,3.6897,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI191850_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191850_s0.sdf