CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182698_s0 (97702)

Formula C₂₉H₃₆O₁₀

MW 544.6

InChIKey XWOZTQQJYJMHSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.1

logP 2.8845

PSA 134.03

MR 134.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.04128

PM7_Total_Energy_ev -6998.57182

PM7_Electronic_Energy_ev -75009.3295

PM7_Dipole_Debye 2.47914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.731

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 473.02

PM7_COSMO_Volue_cubic_ang 638.68

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 9.731

PM7_Energy_Gap_ev 9.411

PM7_Global_Hardness_ev 4.7055

PM7_Global_Softness_ev 0.21251726702794602

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.176375

PM7_Electrophilicity_ev 2.683630884071831

OPENEYE_Name methyl (~{E})-3-[(1~{R},2~{R},4~{S},7~{R},8~{R},11~{S},12~{R},16~{R},17~{R},18~{R})-18-acetoxy-7-(3-furyl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate

SMILES c1cocc1C2C3(CCC4C5(COC(C5C(C(C4(C36C(O6)C(=O)O2)C)OC(=O)C)O)(C)C)C=CC(=O)OC)C

Canonical_SMILES COC(=O)/C=C/[C@]12COC([C@H]1[C@@H](O)[C@@H]([C@]1([C@H]2CC[C@]2([C@]31O[C@@H]3C(=O)O[C@@H]2c1cocc1)C)C)OC(=O)C)(C)C

InChI 1/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3

InChI_3D 1S/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3/b11-8+/t17-,19-,20-,21-,22+,23-,26-,27-,28-,29-/m1/s1

AuxInfo 1/0/N:24,27,28,25,26,29,10,6,1,11,7,2,3,12,9,4,15,8,17,16,13,18,14,5,23,20,21,19,22,32,31,37,30,38,33,35,39,34,36/E:(2,3)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w6;s6;;;s10;;s4;s5;s10;;s16;s17;s7s12s15s16;s11s13;s15s18;s14s20s21;s16;s9;s20;s21;s23;s23;;d5;d8;d9;s2s3;s5s13;s12s23;s14s22;s17;s8s29;s9s18;s1;s2;s3;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;.3369,-5.1977,0;.9535,-4.4105,0;-.6532,-5.0574,0;5.0476,-1.7843,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.1553,-5.5035,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;4.3517,-4.1807,0;4.0773,-3.2191,0;2.6862,-4.6561,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;5.1185,-.7869,0;2.5583,-1.0528,0;2.1373,-2.7329,0;3.9993,-6.8584,0;5.4486,-5.595,0;-2.2599,-5.7043,0;3.9494,.3842,0;-1.0267,-4.1297,0;5.8759,-2.3445,0;.5008,1.5426,0;2.2838,-.0912,0;2.7971,-6.2703,0;3.8028,-2.2575,0;5.9256,-3.4154,0;-1.2698,-5.8446,0;4.1482,-2.2216,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.5237,-5.6615,0;.7668,-3.9466,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.8075,-5.8628,0;1.7616,-5.1952,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.519,-4.4184,0;4.6452,-4.5856,0;4.5746,-3.1674,0;4.6198,-.7514,0;5.6173,-.8223,0;5.154,-.2881,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;3.5185,-6.9957,0;4.4801,-6.7212,0;4.1365,-7.3392,0;5.3623,-5.1025,0;5.5348,-6.0875,0;5.9411,-5.5088,0;-2.1897,-5.2092,0;-2.3301,-6.1993,0;-2.7549,-5.6341,0;6.3397,-3.6955,0;

Duplicates ChEBI182698_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.sdf

Formula	C₂₉H₃₆O₁₀
MW	544.6
InChIKey	XWOZTQQJYJMHSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.1
logP	2.8845
PSA	134.03
MR	134.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.04128
PM7_Total_Energy_ev	-6998.57182
PM7_Electronic_Energy_ev	-75009.3295
PM7_Dipole_Debye	2.47914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.731
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	473.02
PM7_COSMO_Volue_cubic_ang	638.68
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	9.731
PM7_Energy_Gap_ev	9.411
PM7_Global_Hardness_ev	4.7055
PM7_Global_Softness_ev	0.21251726702794602
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.176375
PM7_Electrophilicity_ev	2.683630884071831
OPENEYE_Name	methyl (~{E})-3-[(1~{R},2~{R},4~{S},7~{R},8~{R},11~{S},12~{R},16~{R},17~{R},18~{R})-18-acetoxy-7-(3-furyl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0^{2,4}.0^{2,8}.0^{12,16}]octadecan-12-yl]prop-2-enoate
SMILES	c1cocc1C2C3(CCC4C5(COC(C5C(C(C4(C36C(O6)C(=O)O2)C)OC(=O)C)O)(C)C)C=CC(=O)OC)C
Canonical_SMILES	COC(=O)/C=C/[C@]12COC([C@H]1[C@@H](O)[C@@H]([C@]1([C@H]2CC[C@]2([C@]31O[C@@H]3C(=O)O[C@@H]2c1cocc1)C)C)OC(=O)C)(C)C
InChI	1/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3
InChI_3D	1S/C29H36O10/c1-15(30)37-22-19(32)20-25(2,3)36-14-28(20,11-8-18(31)34-6)17-7-10-26(4)21(16-9-12-35-13-16)38-24(33)23-29(26,39-23)27(17,22)5/h8-9,11-13,17,19-23,32H,7,10,14H2,1-6H3/b11-8+/t17-,19-,20-,21-,22+,23-,26-,27-,28-,29-/m1/s1
AuxInfo	1/0/N:24,27,28,25,26,29,10,6,1,11,7,2,3,12,9,4,15,8,17,16,13,18,14,5,23,20,21,19,22,32,31,37,30,38,33,35,39,34,36/E:(2,3)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;w6;s6;;;s10;;s4;s5;s10;;s16;s17;s7s12s15s16;s11s13;s15s18;s14s20s21;s16;s9;s20;s21;s23;s23;;d5;d8;d9;s2s3;s5s13;s12s23;s14s22;s17;s8s29;s9s18;s1;s2;s3;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s37;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.2538,-.3343,0;.3369,-5.1977,0;.9535,-4.4105,0;-.6532,-5.0574,0;5.0476,-1.7843,0;1.4417,-3.4514,0;1.1673,-2.4898,0;2.1553,-5.5035,0;1.5883,-.8097,0;3.5283,-1.2959,0;2.4117,-3.6945,0;3.6562,-4.8992,0;4.3517,-4.1807,0;4.0773,-3.2191,0;2.6862,-4.6561,0;1.8628,-1.7713,0;3.1073,-2.976,0;2.8328,-2.0144,0;3.7248,-5.8968,0;5.1185,-.7869,0;2.5583,-1.0528,0;2.1373,-2.7329,0;3.9993,-6.8584,0;5.4486,-5.595,0;-2.2599,-5.7043,0;3.9494,.3842,0;-1.0267,-4.1297,0;5.8759,-2.3445,0;.5008,1.5426,0;2.2838,-.0912,0;2.7971,-6.2703,0;3.8028,-2.2575,0;5.9256,-3.4154,0;-1.2698,-5.8446,0;4.1482,-2.2216,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;.5237,-5.6615,0;.7668,-3.9466,0;1.4063,-3.9502,0;.9444,-3.5031,0;.7176,-2.7085,0;.8739,-2.085,0;1.8075,-5.8628,0;1.7616,-5.1952,0;1.1386,-1.0284,0;4.0091,-1.1587,0;2.8967,-3.8161,0;3.519,-4.4184,0;4.6452,-4.5856,0;4.5746,-3.1674,0;4.6198,-.7514,0;5.6173,-.8223,0;5.154,-.2881,0;2.9176,-1.4006,0;2.9061,-.6936,0;2.1991,-.7051,0;2.0157,-3.2179,0;2.2588,-2.2479,0;1.6523,-2.6114,0;3.5185,-6.9957,0;4.4801,-6.7212,0;4.1365,-7.3392,0;5.3623,-5.1025,0;5.5348,-6.0875,0;5.9411,-5.5088,0;-2.1897,-5.2092,0;-2.3301,-6.1993,0;-2.7549,-5.6341,0;6.3397,-3.6955,0;
Duplicates	ChEBI182698_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182698_s0.sdf