CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191663_s0 (105437)

Formula C₄₂H₆₈O₁₄

MW 796.99

InChIKey DJTBMSMWOCJLIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 130

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 21

ONatoms 14

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.28

logP 2.3036

PSA 214.06

MR 202.577

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -621.30839

PM7_Total_Energy_ev -10211.08482

PM7_Electronic_Energy_ev -133314.44399

PM7_Dipole_Debye 6.63913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev 0.902

PM7_COSMO_Area_square_ang 697.75

PM7_COSMO_Volue_cubic_ang 978.06

PM7_Electron_Affinity_ev -0.902

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 10.321

PM7_Global_Hardness_ev 5.1605

PM7_Global_Softness_ev 0.19377967251235345

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.290125

PM7_Electrophilicity_ev 1.7570799583373704

OPENEYE_Name (1~{S},2~{S},3~{S},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{R})-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one

SMILES C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(OC2(C(O1)CC=C(C)C)C)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)C

Canonical_SMILES CC(=CC[C@H]1OC(=O)[C@@H]2[C@]1(C)O[C@H](O)[C@]1([C@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C

InChI 1/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3

InChI_3D 1S/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39+,40-,41+,42+/m0/s1

AuxInfo 1/0/N:32,33,34,38,39,35,36,37,40,2,4,5,41,6,7,9,8,42,3,21,11,22,13,12,14,23,10,17,18,15,16,20,19,1,25,24,26,30,27,28,29,31,50,51,48,49,53,52,43,54,56,45,46,44,55,47/E:(1,2)(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;s15;s16;s16;s15;s17;s18;;s19;s20;;s9s12s13;s8s12;s11s26s28;s13s14;s10s23;s3;s3;s21;s27;s28;s29;s30;s30;s31;s2s23;s22;d1;s1s23;s21s25;s22s24;s26s31;s15;s16;s17;s18;s19;s20;s26;s14s24;s25s42;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;/rC:1.552,-4.2073,0;.9935,-7.9912,0;-.0065,-7.9932,0;2.5263,-2.2654,0;3.0246,-1.3984,0;6.0246,-1.3925,0;4.5195,1.2026,0;5.5263,-2.2595,0;4.0212,.3356,0;2.5298,-3.9975,0;3.0281,-3.1305,0;4.0246,-1.3965,0;5.5229,-.5275,0;5.5195,1.2046,0;;4.5782,4.8052,0;-.8675,.4975,0;3.6368,4.4677,0;5.3449,4.1631,0;.8675,.4975,0;-.8675,1.5027,0;3.4603,3.4781,0;2.3638,-5.607,0;5.1684,3.1735,0;.8675,1.5027,0;4.5298,-3.9935,0;4.5229,-.5294,0;4.5263,-2.2615,0;4.028,-3.1285,0;6.0212,.3395,0;3.0315,-4.8625,0;-.5082,-7.1282,0;-.5048,-8.8602,0;-1.4725,3.1448,0;5.0212,.3376,0;3.5263,-2.2635,0;3.5298,-3.9955,0;7.364,-.7827,0;7.3596,1.467,0;3.7464,-6.4598,0;1.4918,-7.1242,0;1.8182,4.0831,0;.8076,-3.5396,0;1.4494,-5.202,0;0,2.0104,0;4.2252,2.826,0;4.0315,-4.8605,0;.642,-.7667,0;5.9199,5.9287,0;-1.4629,-1.1481,0;3.3396,6.1923,0;6.9887,3.5629,0;1.8525,.6702,0;5.2971,-4.6348,0;5.3439,2.189,0;1.4725,3.1448,0;1.2443,-8.4238,0;2.1427,-1.9448,0;2.144,-2.5876,0;3.1105,-.9058,0;2.5545,-1.2283,0;6.4083,-1.7132,0;6.407,-1.0704,0;4.6054,1.6952,0;4.0493,1.3727,0;5.4405,-2.7521,0;5.9965,-2.4296,0;3.6376,.6562,0;3.6388,.0134,0;2.3273,-4.4546,0;2.5281,-3.1315,0;4.5246,-1.3955,0;5.2738,-.961,0;5.989,1.3765,0;-.321,-.3833,0;4.3295,5.2389,0;-1.36,.5838,0;3.1368,4.4692,0;5.5949,4.5961,0;1.0376,.0273,0;-1.3597,1.4149,0;3.2078,3.0466,0;2.7689,-5.9001,0;5.6684,3.1735,0;1.3597,1.4149,0;4.9121,-3.6714,0;-.0757,-6.8773,0;-.9407,-7.379,0;-.7591,-6.6957,0;-.9383,-8.6111,0;-.0713,-9.1094,0;-.754,-9.2937,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.4547,.0884,0;4.5877,.5867,0;5.2704,.7711,0;3.5254,-1.7635,0;3.5273,-2.7635,0;3.0263,-2.2644,0;3.9633,-4.2447,0;3.0962,-3.7464,0;3.2806,-4.429,0;7.0434,-1.1664,0;7.6847,-.3991,0;7.7477,-1.1033,0;7.6817,1.0847,0;7.0374,1.8494,0;7.742,1.7892,0;3.29,-6.6641,0;4.2028,-6.2556,0;3.9507,-6.9162,0;1.9253,-7.3734,0;1.0583,-6.8751,0;1.9911,4.5523,0;1.349,4.256,0;.4706,-1.2363,0;5.8336,6.4212,0;-1.9551,-1.2359,0;2.8705,6.3651,0;7.3721,3.8839,0;2.0239,1.1399,0;5.2112,-5.1274,0;

Duplicates ChEBI191663_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.sdf

Formula	C₄₂H₆₈O₁₄
MW	796.99
InChIKey	DJTBMSMWOCJLIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	130
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	21
ONatoms	14
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.28
logP	2.3036
PSA	214.06
MR	202.577
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-621.30839
PM7_Total_Energy_ev	-10211.08482
PM7_Electronic_Energy_ev	-133314.44399
PM7_Dipole_Debye	6.63913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	0.902
PM7_COSMO_Area_square_ang	697.75
PM7_COSMO_Volue_cubic_ang	978.06
PM7_Electron_Affinity_ev	-0.902
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	10.321
PM7_Global_Hardness_ev	5.1605
PM7_Global_Softness_ev	0.19377967251235345
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.290125
PM7_Electrophilicity_ev	1.7570799583373704
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{S},6~{R},9~{S},10~{S},13~{R},14~{S},17~{S},19~{R})-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-enyl)-17-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-4,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-one
SMILES	C1(=O)C2C3CCC4C5(CCC(C(C5CCC4(C3(C(OC2(C(O1)CC=C(C)C)C)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)O)C
Canonical_SMILES	CC(=CC[C@H]1OC(=O)[C@@H]2[C@]1(C)O[C@H](O)[C@]1([C@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C
InChI	1/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3
InChI_3D	1S/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21-,22+,23-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,35+,36-,37-,39+,40-,41+,42+/m0/s1
AuxInfo	1/0/N:32,33,34,38,39,35,36,37,40,2,4,5,41,6,7,9,8,42,3,21,11,22,13,12,14,23,10,17,18,15,16,20,19,1,25,24,26,30,27,28,29,31,50,51,48,49,53,52,43,54,56,45,46,44,55,47/E:(1,2)(4,5)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;;;s6;s7;s1;s4s10;s5;s6;s7;;;s15;s16;s16;s15;s17;s18;;s19;s20;;s9s12s13;s8s12;s11s26s28;s13s14;s10s23;s3;s3;s21;s27;s28;s29;s30;s30;s31;s2s23;s22;d1;s1s23;s21s25;s22s24;s26s31;s15;s16;s17;s18;s19;s20;s26;s14s24;s25s42;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s48;s49;s50;s51;s52;s53;s54;/rC:1.552,-4.2073,0;.9935,-7.9912,0;-.0065,-7.9932,0;2.5263,-2.2654,0;3.0246,-1.3984,0;6.0246,-1.3925,0;4.5195,1.2026,0;5.5263,-2.2595,0;4.0212,.3356,0;2.5298,-3.9975,0;3.0281,-3.1305,0;4.0246,-1.3965,0;5.5229,-.5275,0;5.5195,1.2046,0;;4.5782,4.8052,0;-.8675,.4975,0;3.6368,4.4677,0;5.3449,4.1631,0;.8675,.4975,0;-.8675,1.5027,0;3.4603,3.4781,0;2.3638,-5.607,0;5.1684,3.1735,0;.8675,1.5027,0;4.5298,-3.9935,0;4.5229,-.5294,0;4.5263,-2.2615,0;4.028,-3.1285,0;6.0212,.3395,0;3.0315,-4.8625,0;-.5082,-7.1282,0;-.5048,-8.8602,0;-1.4725,3.1448,0;5.0212,.3376,0;3.5263,-2.2635,0;3.5298,-3.9955,0;7.364,-.7827,0;7.3596,1.467,0;3.7464,-6.4598,0;1.4918,-7.1242,0;1.8182,4.0831,0;.8076,-3.5396,0;1.4494,-5.202,0;0,2.0104,0;4.2252,2.826,0;4.0315,-4.8605,0;.642,-.7667,0;5.9199,5.9287,0;-1.4629,-1.1481,0;3.3396,6.1923,0;6.9887,3.5629,0;1.8525,.6702,0;5.2971,-4.6348,0;5.3439,2.189,0;1.4725,3.1448,0;1.2443,-8.4238,0;2.1427,-1.9448,0;2.144,-2.5876,0;3.1105,-.9058,0;2.5545,-1.2283,0;6.4083,-1.7132,0;6.407,-1.0704,0;4.6054,1.6952,0;4.0493,1.3727,0;5.4405,-2.7521,0;5.9965,-2.4296,0;3.6376,.6562,0;3.6388,.0134,0;2.3273,-4.4546,0;2.5281,-3.1315,0;4.5246,-1.3955,0;5.2738,-.961,0;5.989,1.3765,0;-.321,-.3833,0;4.3295,5.2389,0;-1.36,.5838,0;3.1368,4.4692,0;5.5949,4.5961,0;1.0376,.0273,0;-1.3597,1.4149,0;3.2078,3.0466,0;2.7689,-5.9001,0;5.6684,3.1735,0;1.3597,1.4149,0;4.9121,-3.6714,0;-.0757,-6.8773,0;-.9407,-7.379,0;-.7591,-6.6957,0;-.9383,-8.6111,0;-.0713,-9.1094,0;-.754,-9.2937,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.4547,.0884,0;4.5877,.5867,0;5.2704,.7711,0;3.5254,-1.7635,0;3.5273,-2.7635,0;3.0263,-2.2644,0;3.9633,-4.2447,0;3.0962,-3.7464,0;3.2806,-4.429,0;7.0434,-1.1664,0;7.6847,-.3991,0;7.7477,-1.1033,0;7.6817,1.0847,0;7.0374,1.8494,0;7.742,1.7892,0;3.29,-6.6641,0;4.2028,-6.2556,0;3.9507,-6.9162,0;1.9253,-7.3734,0;1.0583,-6.8751,0;1.9911,4.5523,0;1.349,4.256,0;.4706,-1.2363,0;5.8336,6.4212,0;-1.9551,-1.2359,0;2.8705,6.3651,0;7.3721,3.8839,0;2.0239,1.1399,0;5.2112,-5.1274,0;
Duplicates	ChEBI191663_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191663_s0.sdf