CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194146 (107459)

Formula C₃₀H₄₂O₁₀

MW 562.66

InChIKey YLQZMOUMDYVSQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.21

logP 1.2262

PSA 163.12

MR 143.2

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.43196

PM7_Total_Energy_ev -7203.11754

PM7_Electronic_Energy_ev -80850.63767

PM7_Dipole_Debye 6.74916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 496.85

PM7_COSMO_Volue_cubic_ang 673.09

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.967866405754178

OPENEYE_Name [(1~{R},2~{S},4~{R},5~{S},6~{S},10~{S},11~{R},12~{R},13~{R},14~{S},16~{R})-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(~{E})-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl] (2~{S})-2-methylbutanoate

SMILES C1=C(C(=O)C2(C1C3(C(C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)C(C)CC)C5C(C2O)(O5)CO)O)O)C

Canonical_SMILES CC[C@@H](C(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O)C

InChI 1/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3

InChI_3D 1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:21,26,22,27,20,23,24,25,4,29,1,28,5,30,2,11,8,9,10,3,13,12,6,7,14,18,19,16,15,17,38,31,32,33,35,37,36,39,34,40/E:(7,8)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s5;;s1;;s9;;s9;s11;;s3s8s14;s8s9s11;s10s13;s10s17;s12s14;s2;s4;s5;s11;s18;s18;;;s19;s26;s7s27s29;d3;d6;d7;s12s19;s14;s15;s16;s28;s6s13;s7s17;s1;s4;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s38;/rC:;-.309,.9511,0;.5,1.5388,0;-.2667,-3.4536,0;-.182,-4.45,0;.7232,-4.8749,0;3.0525,-4.9679,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;3.2379,-.2014,0;1.3956,-2.5597,0;2.2452,1.3024,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;3.1037,.7895,0;-1.9734,1.4918,0;-1.1719,-3.0287,0;-1.0026,-5.0216,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;4.9548,-6.1431,0;1.9669,-5.8742,0;3.8865,2.3547,0;3.9588,-6.0535,0;2.9628,-5.9638,0;.5,2.5388,0;.8079,-5.8713,0;3.9598,-4.5475,0;4.029,.4103,0;1.6944,2.137,0;2.0318,.26,0;1.9713,-1.7419,0;4.3338,3.2491,0;1.5438,-4.3034,0;2.2347,-4.3922,0;-.2939,-.4045,0;.1436,-3.1678,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;3.5725,-.573,0;.9124,-2.6879,0;2.5908,1.6638,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.3844,-3.4814,0;-.9595,-2.5761,0;-1.6246,-2.8163,0;-.7168,-5.4318,0;-1.2884,-4.6113,0;-1.4129,-5.3073,0;.4405,-2.6341,0;-.1311,-1.8135,0;-.2556,-2.5096,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;4.91,-6.6411,0;4.9996,-5.6451,0;5.4528,-6.1879,0;2.0117,-5.3762,0;1.922,-6.3722,0;1.4689,-5.8294,0;3.4393,2.5784,0;4.3337,2.131,0;4.0036,-5.5555,0;3.914,-6.5515,0;2.918,-6.4618,0;1.918,2.5842,0;2.5117,.4002,0;2.4692,-1.7867,0;4.0584,3.6664,0;

Duplicates ChEBI194146

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.sdf

Formula	C₃₀H₄₂O₁₀
MW	562.66
InChIKey	YLQZMOUMDYVSQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.21
logP	1.2262
PSA	163.12
MR	143.2
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.43196
PM7_Total_Energy_ev	-7203.11754
PM7_Electronic_Energy_ev	-80850.63767
PM7_Dipole_Debye	6.74916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	496.85
PM7_COSMO_Volue_cubic_ang	673.09
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.967866405754178
OPENEYE_Name	[(1~{R},2~{S},4~{R},5~{S},6~{S},10~{S},11~{R},12~{R},13~{R},14~{S},16~{R})-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-[(~{E})-2-methylbut-2-enoyl]oxy-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl] (2~{S})-2-methylbutanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C4C(C4(C)C)(C(C3C)OC(=O)C(=CC)C)OC(=O)C(C)CC)C5C(C2O)(O5)CO)O)O)C
Canonical_SMILES	CC[C@@H](C(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O)C
InChI	1/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3
InChI_3D	1S/C30H42O10/c1-9-13(3)23(33)38-21-16(6)28(36)17-11-15(5)20(32)29(17,37)25(35)27(12-31)22(39-27)18(28)19-26(7,8)30(19,21)40-24(34)14(4)10-2/h9,11,14,16-19,21-22,25,31,35-37H,10,12H2,1-8H3/b13-9+/t14-,16+,17-,18+,19+,21+,22-,25+,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:21,26,22,27,20,23,24,25,4,29,1,28,5,30,2,11,8,9,10,3,13,12,6,7,14,18,19,16,15,17,38,31,32,33,35,37,36,39,34,40/E:(7,8)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;s5;;s1;;s9;;s9;s11;;s3s8s14;s8s9s11;s10s13;s10s17;s12s14;s2;s4;s5;s11;s18;s18;;;s19;s26;s7s27s29;d3;d6;d7;s12s19;s14;s15;s16;s28;s6s13;s7s17;s1;s4;s8;s9;s10;s11;s12;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s36;s37;s38;/rC:;-.309,.9511,0;.5,1.5388,0;-.2667,-3.4536,0;-.182,-4.45,0;.7232,-4.8749,0;3.0525,-4.9679,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;3.2379,-.2014,0;1.3956,-2.5597,0;2.2452,1.3024,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;3.1037,.7895,0;-1.9734,1.4918,0;-1.1719,-3.0287,0;-1.0026,-5.0216,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;4.9548,-6.1431,0;1.9669,-5.8742,0;3.8865,2.3547,0;3.9588,-6.0535,0;2.9628,-5.9638,0;.5,2.5388,0;.8079,-5.8713,0;3.9598,-4.5475,0;4.029,.4103,0;1.6944,2.137,0;2.0318,.26,0;1.9713,-1.7419,0;4.3338,3.2491,0;1.5438,-4.3034,0;2.2347,-4.3922,0;-.2939,-.4045,0;.1436,-3.1678,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;3.5725,-.573,0;.9124,-2.6879,0;2.5908,1.6638,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-1.3844,-3.4814,0;-.9595,-2.5761,0;-1.6246,-2.8163,0;-.7168,-5.4318,0;-1.2884,-4.6113,0;-1.4129,-5.3073,0;.4405,-2.6341,0;-.1311,-1.8135,0;-.2556,-2.5096,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;4.91,-6.6411,0;4.9996,-5.6451,0;5.4528,-6.1879,0;2.0117,-5.3762,0;1.922,-6.3722,0;1.4689,-5.8294,0;3.4393,2.5784,0;4.3337,2.131,0;4.0036,-5.5555,0;3.914,-6.5515,0;2.918,-6.4618,0;1.918,2.5842,0;2.5117,.4002,0;2.4692,-1.7867,0;4.0584,3.6664,0;
Duplicates	ChEBI194146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194146.sdf