CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186158_s0 (100710)

Formula C₃₂H₄₄O₈

MW 556.69

InChIKey NZLGSHIHKTYCHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 5.5783

PSA 104.57

MR 146.831

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.85054

PM7_Total_Energy_ev -6886.68231

PM7_Electronic_Energy_ev -78069.11611

PM7_Dipole_Debye 1.44686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 505.66

PM7_COSMO_Volue_cubic_ang 694.44

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.411

PM7_Electronigativity_ev 4.411

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 1.9927202990577633

OPENEYE_Name [(1~{S},2~{R},4~{R},6~{R},7~{R},10~{S},11~{R},12~{S},14~{R},16~{R},18~{S})-12,14-diacetoxy-6-(3-furyl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-18-yl] acetate

SMILES c1cocc1C2CC3C4(C2(CCC5C4(C(CC6C5(C(CC(C6(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C)O3

Canonical_SMILES CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@]1(C)[C@@]13O[C@@H]1C[C@@H]([C@]3(CC2)C)c1ccoc1)C)OC(=O)C

InChI 1/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3

InChI_3D 1S/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,29-,30+,31+,32-/m1/s1

AuxInfo 1/0/N:27,26,25,31,32,28,29,30,8,1,9,2,10,11,12,3,7,6,5,4,13,14,15,19,18,17,16,24,20,21,22,23,35,34,33,36,40,39,38,37/E:(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;;s4s10;s8;s11;s10;s11;s12;s12;s9s13;s14s15s18;s14s17;s16s20s22;s15s19;s5;s6;s7;s20;s21;s22;s24;s24;d5;d6;d7;s2s3;s16s23;s5s17;s6s18;s7s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:6.9864,4.6242,0;7.968,4.815,0;7.7748,3.2068,0;6.867,3.6299,0;5.1009,-.6228,0;.5772,3.2132,0;-1.3324,-1.1066,0;2.6204,2.5056,0;3.5045,2.9993,0;5.9174,1.954,0;2.601,-.5161,0;.0052,1.0055,0;5.3376,2.7793,0;2.6129,1.4979,0;1.7367,-.0103,0;5.3113,1.1475,0;3.4769,-.0205,0;.8737,1.5067,0;;4.3734,2.4833,0;1.7427,.9967,0;3.4817,.9819,0;4.363,1.4751,0;.8635,-.5043,0;4.7531,-1.5604,0;-.0637,3.9808,0;-1.9713,-.3373,0;4.5812,4.2209,0;.8734,.5024,0;3.4946,1.9818,0;1.9783,-1.8533,0;-.2697,-1.8378,0;6.0867,-.4552,0;1.5624,3.3844,0;-1.6792,-2.0446,0;8.4583,3.943,0;4.5534,.4901,0;4.4627,.1471,0;.2328,2.2744,0;-.3468,-.938,0;6.6203,4.9648,0;8.1779,5.2688,0;7.8708,2.7161,0;2.1272,2.4236,0;2.4551,2.9775,0;3.1884,3.3867,0;3.8308,3.3781,0;6.2943,2.2826,0;6.2835,1.6135,0;2.9194,-.9016,0;2.277,-.8969,0;-.4875,.9204,0;-.1649,1.4757,0;5.1416,3.2393,0;2.6096,.9979,0;2.1712,.2371,0;5.677,.8065,0;3.6444,-.4916,0;1.1969,1.8882,0;-.492,.0893,0;4.2843,-1.3865,0;5.2219,-1.7343,0;4.5793,-2.0292,0;.3202,4.3013,0;-.4475,3.6604,0;-.3841,4.3647,0;-2.356,-.6568,0;-1.5867,-.0179,0;-2.2908,.0473,0;4.0847,4.2803,0;5.0776,4.1616,0;4.6406,4.7174,0;.6263,.937,0;.4388,.2552,0;1.1206,.0677,0;2.9946,1.9883,0;3.9945,1.9754,0;3.501,2.4818,0;1.5929,-2.1718,0;2.2968,-2.2387,0;2.3637,-1.5348,0;-.6507,-1.5141,0;.1113,-2.1616,0;-.5935,-2.2188,0;

Duplicates ChEBI186158_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.sdf

Formula	C₃₂H₄₄O₈
MW	556.69
InChIKey	NZLGSHIHKTYCHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	5.5783
PSA	104.57
MR	146.831
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.85054
PM7_Total_Energy_ev	-6886.68231
PM7_Electronic_Energy_ev	-78069.11611
PM7_Dipole_Debye	1.44686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	505.66
PM7_COSMO_Volue_cubic_ang	694.44
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.411
PM7_Electronigativity_ev	4.411
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	1.9927202990577633
OPENEYE_Name	[(1~{S},2~{R},4~{R},6~{R},7~{R},10~{S},11~{R},12~{S},14~{R},16~{R},18~{S})-12,14-diacetoxy-6-(3-furyl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-18-yl] acetate
SMILES	c1cocc1C2CC3C4(C2(CCC5C4(C(CC6C5(C(CC(C6(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)C)C)O3
Canonical_SMILES	CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@]1(C)[C@@]13O[C@@H]1C[C@@H]([C@]3(CC2)C)c1ccoc1)C)OC(=O)C
InChI	1/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3
InChI_3D	1S/C32H44O8/c1-17(33)37-24-15-25(38-18(2)34)30(7)22-9-11-29(6)21(20-10-12-36-16-20)13-27-32(29,40-27)31(22,8)26(39-19(3)35)14-23(30)28(24,4)5/h10,12,16,21-27H,9,11,13-15H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,29-,30+,31+,32-/m1/s1
AuxInfo	1/0/N:27,26,25,31,32,28,29,30,8,1,9,2,10,11,12,3,7,6,5,4,13,14,15,19,18,17,16,24,20,21,22,23,35,34,33,36,40,39,38,37/E:(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;;s4s10;s8;s11;s10;s11;s12;s12;s9s13;s14s15s18;s14s17;s16s20s22;s15s19;s5;s6;s7;s20;s21;s22;s24;s24;d5;d6;d7;s2s3;s16s23;s5s17;s6s18;s7s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:6.9864,4.6242,0;7.968,4.815,0;7.7748,3.2068,0;6.867,3.6299,0;5.1009,-.6228,0;.5772,3.2132,0;-1.3324,-1.1066,0;2.6204,2.5056,0;3.5045,2.9993,0;5.9174,1.954,0;2.601,-.5161,0;.0052,1.0055,0;5.3376,2.7793,0;2.6129,1.4979,0;1.7367,-.0103,0;5.3113,1.1475,0;3.4769,-.0205,0;.8737,1.5067,0;;4.3734,2.4833,0;1.7427,.9967,0;3.4817,.9819,0;4.363,1.4751,0;.8635,-.5043,0;4.7531,-1.5604,0;-.0637,3.9808,0;-1.9713,-.3373,0;4.5812,4.2209,0;.8734,.5024,0;3.4946,1.9818,0;1.9783,-1.8533,0;-.2697,-1.8378,0;6.0867,-.4552,0;1.5624,3.3844,0;-1.6792,-2.0446,0;8.4583,3.943,0;4.5534,.4901,0;4.4627,.1471,0;.2328,2.2744,0;-.3468,-.938,0;6.6203,4.9648,0;8.1779,5.2688,0;7.8708,2.7161,0;2.1272,2.4236,0;2.4551,2.9775,0;3.1884,3.3867,0;3.8308,3.3781,0;6.2943,2.2826,0;6.2835,1.6135,0;2.9194,-.9016,0;2.277,-.8969,0;-.4875,.9204,0;-.1649,1.4757,0;5.1416,3.2393,0;2.6096,.9979,0;2.1712,.2371,0;5.677,.8065,0;3.6444,-.4916,0;1.1969,1.8882,0;-.492,.0893,0;4.2843,-1.3865,0;5.2219,-1.7343,0;4.5793,-2.0292,0;.3202,4.3013,0;-.4475,3.6604,0;-.3841,4.3647,0;-2.356,-.6568,0;-1.5867,-.0179,0;-2.2908,.0473,0;4.0847,4.2803,0;5.0776,4.1616,0;4.6406,4.7174,0;.6263,.937,0;.4388,.2552,0;1.1206,.0677,0;2.9946,1.9883,0;3.9945,1.9754,0;3.501,2.4818,0;1.5929,-2.1718,0;2.2968,-2.2387,0;2.3637,-1.5348,0;-.6507,-1.5141,0;.1113,-2.1616,0;-.5935,-2.2188,0;
Duplicates	ChEBI186158_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186158_s0.sdf