CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8037 (3593)

Formula C₄₀H₆₀O₁₃

MW 748.91

InChIKey BXKCSGRUPJSGIF-SBINUIPMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 53

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 19

ONatoms 13

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.41

logP 2.8332

PSA 212.67

MR 189.141

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.51024

PM7_Total_Energy_ev -9562.45096

PM7_Electronic_Energy_ev -122280.24923

PM7_Dipole_Debye 6.06236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 626.92

PM7_COSMO_Volue_cubic_ang 890.13

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.101

PM7_Global_Hardness_ev 4.5505

PM7_Global_Softness_ev 0.21975607076145479

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.137625

PM7_Electrophilicity_ev 2.2097286287221185

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(1~{R},2~{S},4~{S},5~{S},8~{R},10~{S},14~{R},15~{R},18~{S},20~{R})-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC4(CCC3(C4CC2(C5(CCC6C(C5C1)(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(=O)O)C

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@H]2C[C@@]1(C)CC3)C(=O)O)C)C

InChI 1/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/f/h46,48H

InChI_3D 1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1

AuxInfo 1/1/N:39,40,36,37,38,35,1,5,6,7,10,9,11,8,12,13,14,2,15,21,18,17,19,20,23,22,24,25,16,26,3,27,28,4,34,31,32,33,29,30,47,49,48,50,51,41,45,42,46,43,52,44,53/E:(1,2)(46,47)(48,49)/F:39,40,36,37,38,35,1,5,6,7,10,9,11,8,12,13,14,2,15,21,18,17,19,20,23,22,24,25,16,26,3,27,28,4,34,31,32,33,29,30,47,49,48,50,51,45,41,46,42,43,52,44,53/E:(1,2)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;;s2s12;s3;s5;s6;s13;s7;s14;s16;s21;s22;s23;s24;s25;s26;s2s13;s4s8s15s19;s11s12s19;s10s17s18;s9s17s29;s18s20;s29;s31;s32;s33;s34;s34;d3;d4;s14s27;s16s28;s3;s4;s21;s22;s23;s24;s25;s20s28;s26s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s45;s46;s47;s48;s49;s50;s51;/rC:9.0227,1.499,0;9.3583,.557,0;4.1594,6.7218,0;5.946,.6059,0;8.0392,1.6795,0;9.0588,5.2079,0;5.0884,2.2208,0;7.3984,-.1219,0;8.5832,4.3282,0;6.072,2.0403,0;8.088,-.846,0;9.3422,.3485,0;7.6321,2.5688,0;-.8675,1.5027,0;10.3419,.3765,0;3.5592,5.0779,0;7.3911,.9179,0;10.0584,5.2359,0;7.1566,1.6891,0;4.4403,1.4592,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;8.6317,2.5968,0;7.6806,.8374,0;9.06,-.6108,0;6.4075,1.0983,0;9.1073,3.4765,0;10.5339,6.1156,0;10.381,2.6458,0;8.7442,-2.3321,0;5.4239,1.2787,0;9.5828,4.3562,0;10.6799,7.1048,0;8.8734,6.6678,0;5.1444,6.8945,0;5.3358,1.3981,0;0,2.0104,0;3.5622,4.0728,0;3.5174,7.4885,0;5.565,-.3187,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.0995,4.786,0;1.8525,.6702,0;3.3247,2.8075,0;1.2132,2.441,0;9.3468,1.8798,0;8.2134,2.1481,0;7.6079,1.9324,0;9.1318,5.7025,0;8.5843,5.3657,0;5.2626,2.6894,0;4.6571,2.4738,0;6.9505,.1004,0;7.1017,-.5244,0;8.1914,4.6387,0;8.2094,3.9962,0;6.565,2.1238,0;6.0754,2.5403,0;7.6716,-1.1227,0;8.2883,-1.3042,0;9.3806,.8471,0;8.8505,.4388,0;7.7051,3.0635,0;7.1577,2.7266,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.6659,.7573,0;4.0517,4.9916,0;7.8829,.8276,0;10.5582,5.2499,0;7.6551,1.6508,0;4.0056,1.2122,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;10.395,2.146,0;10.367,3.1456,0;10.8809,2.6598,0;8.2524,-2.2418,0;9.236,-2.4223,0;8.654,-2.8239,0;5.5141,1.7705,0;5.3337,.787,0;4.9321,1.369,0;9.143,4.594,0;10.0227,4.1184,0;9.8206,4.796,0;11.1746,7.0318,0;10.1853,7.1778,0;10.753,7.5995,0;9.0312,7.1423,0;8.7156,6.1934,0;8.3989,6.8256,0;3.6888,7.9582,0;5.0694,-.3849,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;-.2204,5.1703,0;2.1735,.2869,0;

Duplicates ChEBI8037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.sdf

Formula	C₄₀H₆₀O₁₃
MW	748.91
InChIKey	BXKCSGRUPJSGIF-SBINUIPMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	53
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	19
ONatoms	13
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.41
logP	2.8332
PSA	212.67
MR	189.141
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.51024
PM7_Total_Energy_ev	-9562.45096
PM7_Electronic_Energy_ev	-122280.24923
PM7_Dipole_Debye	6.06236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	626.92
PM7_COSMO_Volue_cubic_ang	890.13
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.101
PM7_Global_Hardness_ev	4.5505
PM7_Global_Softness_ev	0.21975607076145479
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.137625
PM7_Electrophilicity_ev	2.2097286287221185
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(1~{R},2~{S},4~{S},5~{S},8~{R},10~{S},14~{R},15~{R},18~{S},20~{R})-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.0^{2,11}.0^{4,8}.0^{5,10}.0^{15,20}]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC4(CCC3(C4CC2(C5(CCC6C(C5C1)(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(=O)O)C
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@H]2C[C@@]1(C)CC3)C(=O)O)C)C
InChI	1/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D	1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29-,30+,32-,33+,36+,37-,38+,39+,40+/m0/s1
AuxInfo	1/1/N:39,40,36,37,38,35,1,5,6,7,10,9,11,8,12,13,14,2,15,21,18,17,19,20,23,22,24,25,16,26,3,27,28,4,34,31,32,33,29,30,47,49,48,50,51,41,45,42,46,43,52,44,53/E:(1,2)(46,47)(48,49)/F:39,40,36,37,38,35,1,5,6,7,10,9,11,8,12,13,14,2,15,21,18,17,19,20,23,22,24,25,16,26,3,27,28,4,34,31,32,33,29,30,47,49,48,50,51,45,41,46,42,43,52,44,53/E:(1,2)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;s6;s7;s8;;;;s2s12;s3;s5;s6;s13;s7;s14;s16;s21;s22;s23;s24;s25;s26;s2s13;s4s8s15s19;s11s12s19;s10s17s18;s9s17s29;s18s20;s29;s31;s32;s33;s34;s34;d3;d4;s14s27;s16s28;s3;s4;s21;s22;s23;s24;s25;s20s28;s26s27;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s45;s46;s47;s48;s49;s50;s51;/rC:9.0227,1.499,0;9.3583,.557,0;4.1594,6.7218,0;5.946,.6059,0;8.0392,1.6795,0;9.0588,5.2079,0;5.0884,2.2208,0;7.3984,-.1219,0;8.5832,4.3282,0;6.072,2.0403,0;8.088,-.846,0;9.3422,.3485,0;7.6321,2.5688,0;-.8675,1.5027,0;10.3419,.3765,0;3.5592,5.0779,0;7.3911,.9179,0;10.0584,5.2359,0;7.1566,1.6891,0;4.4403,1.4592,0;-.8675,.4975,0;2.6902,5.5831,0;;1.8241,5.0831,0;.8675,.4975,0;1.8182,4.0831,0;.8675,1.5027,0;2.6872,3.578,0;8.6317,2.5968,0;7.6806,.8374,0;9.06,-.6108,0;6.4075,1.0983,0;9.1073,3.4765,0;10.5339,6.1156,0;10.381,2.6458,0;8.7442,-2.3321,0;5.4239,1.2787,0;9.5828,4.3562,0;10.6799,7.1048,0;8.8734,6.6678,0;5.1444,6.8945,0;5.3358,1.3981,0;0,2.0104,0;3.5622,4.0728,0;3.5174,7.4885,0;5.565,-.3187,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.1236,-1.3417,0;.0995,4.786,0;1.8525,.6702,0;3.3247,2.8075,0;1.2132,2.441,0;9.3468,1.8798,0;8.2134,2.1481,0;7.6079,1.9324,0;9.1318,5.7025,0;8.5843,5.3657,0;5.2626,2.6894,0;4.6571,2.4738,0;6.9505,.1004,0;7.1017,-.5244,0;8.1914,4.6387,0;8.2094,3.9962,0;6.565,2.1238,0;6.0754,2.5403,0;7.6716,-1.1227,0;8.2883,-1.3042,0;9.3806,.8471,0;8.8505,.4388,0;7.7051,3.0635,0;7.1577,2.7266,0;-1.3597,1.4149,0;-1.0404,1.9719,0;10.6659,.7573,0;4.0517,4.9916,0;7.8829,.8276,0;10.5582,5.2499,0;7.6551,1.6508,0;4.0056,1.2122,0;-1.36,.5838,0;3.0123,5.9655,0;-.321,-.3833,0;1.654,5.5533,0;1.0376,.0273,0;1.3262,4.1724,0;1.3597,1.4149,0;2.364,3.1965,0;10.395,2.146,0;10.367,3.1456,0;10.8809,2.6598,0;8.2524,-2.2418,0;9.236,-2.4223,0;8.654,-2.8239,0;5.5141,1.7705,0;5.3337,.787,0;4.9321,1.369,0;9.143,4.594,0;10.0227,4.1184,0;9.8206,4.796,0;11.1746,7.0318,0;10.1853,7.1778,0;10.753,7.5995,0;9.0312,7.1423,0;8.7156,6.1934,0;8.3989,6.8256,0;3.6888,7.9582,0;5.0694,-.3849,0;-1.9551,-1.2359,0;1.7382,7.3945,0;.9521,-1.8113,0;-.2204,5.1703,0;2.1735,.2869,0;
Duplicates	ChEBI8037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8037.sdf