CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182898_s0 (97822)

Formula C₃₀H₄₀O₈

MW 528.64

InChIKey PVCLMZBWMWIHKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.47

logP 4.1865

PSA 115.57

MR 137.294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.09922

PM7_Total_Energy_ev -6586.32112

PM7_Electronic_Energy_ev -71470.31393

PM7_Dipole_Debye 5.63753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 468.83

PM7_COSMO_Volue_cubic_ang 643.75

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 2.0899659595333953

OPENEYE_Name [(1~{R},2~{R},4~{S},6~{R},7~{R},10~{S},11~{R},12~{S},14~{R},16~{R},18~{S})-14-acetoxy-6-(3-furyl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-18-yl] acetate

SMILES c1cocc1C2C(=O)C3C4(C2(CCC5C4(C(CC6C5(C(CC(C6(C)C)OC(=O)C)O)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(=O)[C@@H]([C@]3(CC2)C)c1ccoc1)C)O

InChI 1/C30H40O8/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,38-25)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3

InChI_3D 1S/C30H40O8/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,38-25)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23-,25+,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:25,24,29,30,26,27,28,8,1,9,2,10,11,3,7,6,4,14,15,17,18,16,12,5,13,23,19,20,21,22,33,32,36,31,34,38,37,35/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4s5;s5;s8;s10;s10;s11;s11;s9s12;s14s15s17;s14s16;s13s19s21;s15s18;s6;s7;s19;s20;s21;s23;s23;d5;d6;d7;s2s3;s13s22;s17;s6s16;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;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;s30;s30;s30;s36;/rC:6.9864,4.6242,0;7.968,4.815,0;7.7748,3.2068,0;6.867,3.6299,0;5.9174,1.954,0;5.1009,-.6228,0;-1.3324,-1.1066,0;2.6204,2.5056,0;3.5045,2.9993,0;2.601,-.5161,0;.0052,1.0055,0;5.3376,2.7793,0;5.3113,1.1475,0;2.6129,1.4979,0;1.7367,-.0103,0;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;-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;6.9173,1.938,0;6.0867,-.4552,0;-1.6792,-2.0446,0;8.4583,3.943,0;4.5534,.4901,0;-.2478,2.8501,0;4.4627,.1471,0;-.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;2.9194,-.9016,0;2.277,-.8969,0;-.4875,.9204,0;-.1649,1.4757,0;5.1416,3.2393,0;5.677,.8065,0;2.6096,.9979,0;2.1712,.2371,0;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;-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;-.0756,3.3195,0;

Duplicates ChEBI182898_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.sdf

Formula	C₃₀H₄₀O₈
MW	528.64
InChIKey	PVCLMZBWMWIHKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.47
logP	4.1865
PSA	115.57
MR	137.294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.09922
PM7_Total_Energy_ev	-6586.32112
PM7_Electronic_Energy_ev	-71470.31393
PM7_Dipole_Debye	5.63753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	468.83
PM7_COSMO_Volue_cubic_ang	643.75
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	2.0899659595333953
OPENEYE_Name	[(1~{R},2~{R},4~{S},6~{R},7~{R},10~{S},11~{R},12~{S},14~{R},16~{R},18~{S})-14-acetoxy-6-(3-furyl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-18-yl] acetate
SMILES	c1cocc1C2C(=O)C3C4(C2(CCC5C4(C(CC6C5(C(CC(C6(C)C)OC(=O)C)O)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(=O)[C@@H]([C@]3(CC2)C)c1ccoc1)C)O
InChI	1/C30H40O8/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,38-25)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3
InChI_3D	1S/C30H40O8/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,38-25)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23-,25+,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:25,24,29,30,26,27,28,8,1,9,2,10,11,3,7,6,4,14,15,17,18,16,12,5,13,23,19,20,21,22,33,32,36,31,34,38,37,35/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s8;;;s4s5;s5;s8;s10;s10;s11;s11;s9s12;s14s15s17;s14s16;s13s19s21;s15s18;s6;s7;s19;s20;s21;s23;s23;d5;d6;d7;s2s3;s13s22;s17;s6s16;s7s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;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;s30;s30;s30;s36;/rC:6.9864,4.6242,0;7.968,4.815,0;7.7748,3.2068,0;6.867,3.6299,0;5.9174,1.954,0;5.1009,-.6228,0;-1.3324,-1.1066,0;2.6204,2.5056,0;3.5045,2.9993,0;2.601,-.5161,0;.0052,1.0055,0;5.3376,2.7793,0;5.3113,1.1475,0;2.6129,1.4979,0;1.7367,-.0103,0;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;-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;6.9173,1.938,0;6.0867,-.4552,0;-1.6792,-2.0446,0;8.4583,3.943,0;4.5534,.4901,0;-.2478,2.8501,0;4.4627,.1471,0;-.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;2.9194,-.9016,0;2.277,-.8969,0;-.4875,.9204,0;-.1649,1.4757,0;5.1416,3.2393,0;5.677,.8065,0;2.6096,.9979,0;2.1712,.2371,0;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;-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;-.0756,3.3195,0;
Duplicates	ChEBI182898_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182898_s0.sdf