CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181772_s0 (97188)

Formula C₄₂H₇₀O₁₄

MW 799.01

InChIKey ZTYDPVHKIPHQAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 132

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 20

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.98

logP 0.7329

PSA 239.22

MR 203.394

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -622.49598

PM7_Total_Energy_ev -10237.60377

PM7_Electronic_Energy_ev -135173.4192

PM7_Dipole_Debye 2.83529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 691.31

PM7_COSMO_Volue_cubic_ang 997.15

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 10.273

PM7_Global_Hardness_ev 5.1365

PM7_Global_Softness_ev 0.19468509685583568

PM7_Chemical_Potential_ev -4.3375

PM7_Electronigativity_ev 4.3375

PM7_Back_Donation_Energy_ev -1.284125

PM7_Electrophilicity_ev 1.8313935802589312

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{Z},6~{R})-7-hydroxy-6-[(1~{S},3~{S},4~{R},6~{R},8~{R},11~{S},12~{S},15~{R},16~{R})-4-hydroxy-7,7,12,16-tetramethyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-15-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]-2-methyl-hept-2-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C(=C(C)COC1C(C(C(C(O1)CO)O)O)O)CCC(C2CCC3(C2(CCC45C3CCC6C4(C5)C(CC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)CO

Canonical_SMILES OC[C@@H]1O[C@H](OC/C(=CCC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3CC[C@H]3[C@]4(C2)[C@H](O)C[C@H](C3(C)C)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)CO)/C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C42H70O14/c1-21(19-53-36-34(51)32(49)30(47)24(17-44)54-36)7-6-8-22(16-43)23-11-12-40(5)27-10-9-26-38(2,3)29(56-37-35(52)33(50)31(48)25(18-45)55-37)15-28(46)42(26)20-41(27,42)14-13-39(23,40)4/h7,22-37,43-52H,6,8-20H2,1-5H3

InChI_3D 1S/C42H70O14/c1-21(19-53-36-34(51)32(49)30(47)24(17-44)54-36)7-6-8-22(16-43)23-11-12-40(5)27-10-9-26-38(2,3)29(56-37-35(52)33(50)31(48)25(18-45)55-37)15-28(46)42(26)20-41(27,42)14-13-39(23,40)4/h7,22-37,43-52H,6,8-20H2,1-5H3/b21-7-/t22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37+,39+,40-,41-,42+/m0/s1

AuxInfo 1/0/N:31,34,35,33,32,36,1,40,4,3,5,7,8,6,9,41,39,38,37,10,2,42,13,23,22,12,11,14,15,19,18,17,16,21,20,25,24,30,29,28,26,27,54,53,52,45,49,48,47,46,51,50,56,44,43,55/E:(2,3)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s5;s6;;;s3;s4;s5;s9;s9;;;s16;s17;s16;s17;s18;s19;s20;s21;s6s10s11;s10s12s14s26;s7s11;s8s13s28;s12s15;s2;s28;s29;s30;s30;s1;s2;s22;s23;s36;;s13s40s41;s22s24;s23s25;s14;s16;s17;s18;s19;s20;s21;s38;s39;s41;s15s24;s25s37;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:10.3943,7.545,0;11.3042,7.1302,0;3.584,7.0901,0;2.7109,6.5927,0;6.5357,8.1483,0;5.3041,5.062,0;5.5367,8.0522,0;6.1771,5.5602,0;2.6906,3.5748,0;4.4314,4.5662,0;4.451,6.5752,0;2.7024,5.5928,0;6.9357,7.2279,0;3.567,4.0709,0;1.8182,4.0831,0;;11.462,2.4137,0;-.8675,.4975,0;10.4646,2.4854,0;.8675,.4975,0;12.0277,3.2383,0;-.8675,1.5027,0;10.0284,3.391,0;.8675,1.5027,0;11.5915,4.1439,0;4.444,5.5723,0;3.5664,5.08,0;5.3194,7.0725,0;6.184,6.563,0;1.8221,5.0872,0;12.1184,7.7108,0;5.3132,6.0725,0;6.0883,7.5584,0;1.2282,6.7333,0;.0977,4.7891,0;9.5802,6.9643,0;11.4,6.1348,0;-1.4725,3.1448,0;8.6096,2.3666,0;8.766,6.3837,0;8.5324,4.9889,0;7.9518,5.8031,0;0,2.0104,0;10.5896,4.2249,0;4.1565,2.4231,0;1.1236,-1.3417,0;13.0565,1.6925,0;-1.4629,-1.1481,0;10.6423,.7445,0;2.5912,.7997,0;13.4495,4.2586,0;-1.8182,4.0831,0;7.7988,1.7811,0;7.7182,4.4083,0;1.2132,2.441,0;11.4957,5.1394,0;10.3465,8.0427,0;3.9093,7.4698,0;3.2657,7.4757,0;2.5431,7.0637,0;2.2179,6.5096,0;7.0126,8.2986,0;6.4361,8.6383,0;4.9791,4.682,0;5.6227,4.6766,0;5.5411,8.5522,0;5.0399,8.1089,0;6.3454,5.0894,0;6.67,5.6439,0;2.3672,3.1936,0;3.0093,3.1895,0;4.2546,4.0985,0;4.9227,4.4732,0;4.0156,6.3293,0;2.2707,5.8451,0;7.3709,7.4741,0;4.0596,4.1565,0;1.3262,4.1719,0;-.321,-.3833,0;11.3392,1.929,0;-1.36,.5838,0;9.9834,2.3495,0;1.0376,.0273,0;12.385,2.8886,0;-1.3597,1.4149,0;9.669,3.7387,0;1.3597,1.4149,0;12.073,4.2785,0;11.8281,8.1179,0;12.4087,7.3037,0;12.5255,8.0011,0;4.8132,6.0756,0;5.8132,6.0694,0;5.3101,5.5725,0;6.586,7.6062,0;5.5906,7.5105,0;6.0405,8.0561,0;1.6985,6.903,0;1.0585,7.2036,0;.7578,6.5636,0;.0125,5.2817,0;.1829,4.2964,0;-.395,4.7039,0;9.8705,6.5573,0;9.2898,7.3714,0;11.8977,6.1826,0;10.9023,6.0869,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.9023,1.9612,0;8.3169,2.7719,0;9.0563,5.9766,0;8.4757,6.7908,0;8.8227,4.5818,0;8.9395,5.2792,0;7.5447,5.5128,0;4.6485,2.3336,0;.9521,-1.8113,0;13.1059,1.1949,0;-1.9551,-1.2359,0;10.237,.4518,0;2.9122,.4164,0;13.905,4.0526,0;-2.311,4.168,0;7.8496,1.2837,0;7.7661,3.9106,0;

Duplicates ChEBI181772_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.sdf

Formula	C₄₂H₇₀O₁₄
MW	799.01
InChIKey	ZTYDPVHKIPHQAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	132
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	20
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.98
logP	0.7329
PSA	239.22
MR	203.394
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-622.49598
PM7_Total_Energy_ev	-10237.60377
PM7_Electronic_Energy_ev	-135173.4192
PM7_Dipole_Debye	2.83529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	691.31
PM7_COSMO_Volue_cubic_ang	997.15
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	10.273
PM7_Global_Hardness_ev	5.1365
PM7_Global_Softness_ev	0.19468509685583568
PM7_Chemical_Potential_ev	-4.3375
PM7_Electronigativity_ev	4.3375
PM7_Back_Donation_Energy_ev	-1.284125
PM7_Electrophilicity_ev	1.8313935802589312
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{Z},6~{R})-7-hydroxy-6-[(1~{S},3~{S},4~{R},6~{R},8~{R},11~{S},12~{S},15~{R},16~{R})-4-hydroxy-7,7,12,16-tetramethyl-6-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-15-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]-2-methyl-hept-2-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C(=C(C)COC1C(C(C(C(O1)CO)O)O)O)CCC(C2CCC3(C2(CCC45C3CCC6C4(C5)C(CC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)CO
Canonical_SMILES	OC[C@@H]1O[C@H](OC/C(=CCC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3CC[C@H]3[C@]4(C2)[C@H](O)C[C@H](C3(C)C)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)C)CO)/C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C42H70O14/c1-21(19-53-36-34(51)32(49)30(47)24(17-44)54-36)7-6-8-22(16-43)23-11-12-40(5)27-10-9-26-38(2,3)29(56-37-35(52)33(50)31(48)25(18-45)55-37)15-28(46)42(26)20-41(27,42)14-13-39(23,40)4/h7,22-37,43-52H,6,8-20H2,1-5H3
InChI_3D	1S/C42H70O14/c1-21(19-53-36-34(51)32(49)30(47)24(17-44)54-36)7-6-8-22(16-43)23-11-12-40(5)27-10-9-26-38(2,3)29(56-37-35(52)33(50)31(48)25(18-45)55-37)15-28(46)42(26)20-41(27,42)14-13-39(23,40)4/h7,22-37,43-52H,6,8-20H2,1-5H3/b21-7-/t22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37+,39+,40-,41-,42+/m0/s1
AuxInfo	1/0/N:31,34,35,33,32,36,1,40,4,3,5,7,8,6,9,41,39,38,37,10,2,42,13,23,22,12,11,14,15,19,18,17,16,21,20,25,24,30,29,28,26,27,54,53,52,45,49,48,47,46,51,50,56,44,43,55/E:(2,3)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s5;s6;;;s3;s4;s5;s9;s9;;;s16;s17;s16;s17;s18;s19;s20;s21;s6s10s11;s10s12s14s26;s7s11;s8s13s28;s12s15;s2;s28;s29;s30;s30;s1;s2;s22;s23;s36;;s13s40s41;s22s24;s23s25;s14;s16;s17;s18;s19;s20;s21;s38;s39;s41;s15s24;s25s37;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:10.3943,7.545,0;11.3042,7.1302,0;3.584,7.0901,0;2.7109,6.5927,0;6.5357,8.1483,0;5.3041,5.062,0;5.5367,8.0522,0;6.1771,5.5602,0;2.6906,3.5748,0;4.4314,4.5662,0;4.451,6.5752,0;2.7024,5.5928,0;6.9357,7.2279,0;3.567,4.0709,0;1.8182,4.0831,0;;11.462,2.4137,0;-.8675,.4975,0;10.4646,2.4854,0;.8675,.4975,0;12.0277,3.2383,0;-.8675,1.5027,0;10.0284,3.391,0;.8675,1.5027,0;11.5915,4.1439,0;4.444,5.5723,0;3.5664,5.08,0;5.3194,7.0725,0;6.184,6.563,0;1.8221,5.0872,0;12.1184,7.7108,0;5.3132,6.0725,0;6.0883,7.5584,0;1.2282,6.7333,0;.0977,4.7891,0;9.5802,6.9643,0;11.4,6.1348,0;-1.4725,3.1448,0;8.6096,2.3666,0;8.766,6.3837,0;8.5324,4.9889,0;7.9518,5.8031,0;0,2.0104,0;10.5896,4.2249,0;4.1565,2.4231,0;1.1236,-1.3417,0;13.0565,1.6925,0;-1.4629,-1.1481,0;10.6423,.7445,0;2.5912,.7997,0;13.4495,4.2586,0;-1.8182,4.0831,0;7.7988,1.7811,0;7.7182,4.4083,0;1.2132,2.441,0;11.4957,5.1394,0;10.3465,8.0427,0;3.9093,7.4698,0;3.2657,7.4757,0;2.5431,7.0637,0;2.2179,6.5096,0;7.0126,8.2986,0;6.4361,8.6383,0;4.9791,4.682,0;5.6227,4.6766,0;5.5411,8.5522,0;5.0399,8.1089,0;6.3454,5.0894,0;6.67,5.6439,0;2.3672,3.1936,0;3.0093,3.1895,0;4.2546,4.0985,0;4.9227,4.4732,0;4.0156,6.3293,0;2.2707,5.8451,0;7.3709,7.4741,0;4.0596,4.1565,0;1.3262,4.1719,0;-.321,-.3833,0;11.3392,1.929,0;-1.36,.5838,0;9.9834,2.3495,0;1.0376,.0273,0;12.385,2.8886,0;-1.3597,1.4149,0;9.669,3.7387,0;1.3597,1.4149,0;12.073,4.2785,0;11.8281,8.1179,0;12.4087,7.3037,0;12.5255,8.0011,0;4.8132,6.0756,0;5.8132,6.0694,0;5.3101,5.5725,0;6.586,7.6062,0;5.5906,7.5105,0;6.0405,8.0561,0;1.6985,6.903,0;1.0585,7.2036,0;.7578,6.5636,0;.0125,5.2817,0;.1829,4.2964,0;-.395,4.7039,0;9.8705,6.5573,0;9.2898,7.3714,0;11.8977,6.1826,0;10.9023,6.0869,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.9023,1.9612,0;8.3169,2.7719,0;9.0563,5.9766,0;8.4757,6.7908,0;8.8227,4.5818,0;8.9395,5.2792,0;7.5447,5.5128,0;4.6485,2.3336,0;.9521,-1.8113,0;13.1059,1.1949,0;-1.9551,-1.2359,0;10.237,.4518,0;2.9122,.4164,0;13.905,4.0526,0;-2.311,4.168,0;7.8496,1.2837,0;7.7661,3.9106,0;
Duplicates	ChEBI181772_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181772_s0.sdf