CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9516 (4340)

Formula C₃₄H₅₀O₁₂

MW 650.76

InChIKey IXFPJGBNCFXKPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 8

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 3.9279

PSA 171.96

MR 167.125

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -556.8594

PM7_Total_Energy_ev -8396.92788

PM7_Electronic_Energy_ev -98912.20087

PM7_Dipole_Debye 5.02071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev 0.064

PM7_COSMO_Area_square_ang 610.95

PM7_COSMO_Volue_cubic_ang 808.68

PM7_Electron_Affinity_ev -0.064

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 2.3689209660842754

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetoxy-4-butanoyloxy-3,3~{a}-dihydroxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

SMILES C12=C(C(C(C1C(CC(C3(C2OC(=O)C3(C)O)O)OC(=O)CCC)(C)OC(=O)C)OC(=O)CCCCCCC)OC(=O)C(=CC)C)C

Canonical_SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCC)C

InChI 1/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3

InChI_3D 1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1

AuxInfo 1/0/N:26,25,20,21,19,22,24,23,30,29,4,32,34,33,31,27,28,10,5,2,7,14,8,9,1,11,13,15,12,6,3,18,16,17,37,38,39,36,35,41,42,44,45,43,40,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1;s1;s2;s10;s11s13;s3;s12s14s16;s10s11;s2;s4;s5;s7;s16;s18;;;s8;s9;s25s27;s26;s28;s30;s31;s32s33;d3;d6;d7;d8;d9;s3s12;s16;s17;s6s13;s8s14;s9s15;s7s18;s4;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;/rC:.5121,-2.2129,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.045,-2.6146,0;4.597,-3.5086,0;3.5987,-3.5677,0;.5565,1.9514,0;-2.4148,.4177,0;3.5026,.1811,0;;1.1461,-1.4195,0;-.4879,-2.2137,0;2.0502,-2.7917,0;-.9097,-.4394,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;-1.1263,-1.4261,0;.9159,-.4326,0;.4544,-4.6989,0;6.0432,-2.5556,0;5.1472,-4.3436,0;.7726,2.9278,0;-3.8008,-2.0643,0;1.9159,-.4269,0;-5.4148,.3999,0;5.2699,6.9544,0;-3.4148,.4118,0;3.755,1.1487,0;-4.4148,.4059,0;5.0174,5.9868,0;4.0075,2.1163,0;4.765,5.0192,0;4.26,3.084,0;4.5125,4.0516,0;-2.7958,-3.4321,0;3.1507,-4.4617,0;-.3971,1.6503,0;-1.9199,1.2867,0;4.2143,-.5213,0;-1.0396,-3.064,0;-2.3317,-.824,0;-.1532,-1.1957,0;3.0485,-2.7327,0;-1.9097,-.4453,0;2.5383,-.084,0;1.294,1.2761,0;4.7698,-2.1971,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.2491,-2.653,0;2.1317,-3.285,0;-1.0227,.0477,0;2.5909,-1.8522,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;6.0727,-3.0547,0;6.0137,-2.0564,0;6.5424,-2.5261,0;4.7297,-4.6188,0;5.5647,-4.0685,0;5.4223,-4.7611,0;.2844,3.0358,0;1.2608,2.8197,0;.8806,3.4159,0;-3.7224,-2.5581,0;-3.8793,-1.5705,0;-4.2946,-2.1427,0;1.913,.0731,0;1.9187,-.9269,0;2.4159,-.4241,0;-5.4177,.8999,0;-5.4118,-.1001,0;-5.9147,.397,0;5.7537,6.8281,0;4.7861,7.0806,0;5.3962,7.4382,0;-3.4178,.9118,0;-3.4118,-.0882,0;4.2388,1.0225,0;3.2712,1.275,0;-4.4118,-.0941,0;-4.4177,.9059,0;4.5336,6.113,0;5.5013,5.8605,0;4.4913,1.9901,0;3.5237,2.2426,0;4.2812,5.1454,0;5.2488,4.8929,0;4.7438,2.9577,0;3.7762,3.2102,0;4.0287,4.1778,0;4.9963,3.9253,0;-2.8148,-.6948,0;-.0097,-.7167,0;

Duplicates ChEBI9516;ChEBI93212;ChEBI93880_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.sdf

Formula	C₃₄H₅₀O₁₂
MW	650.76
InChIKey	IXFPJGBNCFXKPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	8
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	3.9279
PSA	171.96
MR	167.125
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-556.8594
PM7_Total_Energy_ev	-8396.92788
PM7_Electronic_Energy_ev	-98912.20087
PM7_Dipole_Debye	5.02071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	0.064
PM7_COSMO_Area_square_ang	610.95
PM7_COSMO_Volue_cubic_ang	808.68
PM7_Electron_Affinity_ev	-0.064
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	2.3689209660842754
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetoxy-4-butanoyloxy-3,3~{a}-dihydroxy-3,6,9-trimethyl-8-[(~{Z})-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILES	C12=C(C(C(C1C(CC(C3(C2OC(=O)C3(C)O)O)OC(=O)CCC)(C)OC(=O)C)OC(=O)CCCCCCC)OC(=O)C(=CC)C)C
Canonical_SMILES	CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCC)C
InChI	1/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3
InChI_3D	1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
AuxInfo	1/0/N:26,25,20,21,19,22,24,23,30,29,4,32,34,33,31,27,28,10,5,2,7,14,8,9,1,11,13,15,12,6,3,18,16,17,37,38,39,36,35,41,42,44,45,43,40,46/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s5;;;;;s1;s1;s2;s10;s11s13;s3;s12s14s16;s10s11;s2;s4;s5;s7;s16;s18;;;s8;s9;s25s27;s26;s28;s30;s31;s32s33;d3;d6;d7;d8;d9;s3s12;s16;s17;s6s13;s8s14;s9s15;s7s18;s4;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s41;s42;/rC:.5121,-2.2129,0;1.0708,-3.0611,0;-2.019,-2.8023,0;5.045,-2.6146,0;4.597,-3.5086,0;3.5987,-3.5677,0;.5565,1.9514,0;-2.4148,.4177,0;3.5026,.1811,0;;1.1461,-1.4195,0;-.4879,-2.2137,0;2.0502,-2.7917,0;-.9097,-.4394,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;-1.1263,-1.4261,0;.9159,-.4326,0;.4544,-4.6989,0;6.0432,-2.5556,0;5.1472,-4.3436,0;.7726,2.9278,0;-3.8008,-2.0643,0;1.9159,-.4269,0;-5.4148,.3999,0;5.2699,6.9544,0;-3.4148,.4118,0;3.755,1.1487,0;-4.4148,.4059,0;5.0174,5.9868,0;4.0075,2.1163,0;4.765,5.0192,0;4.26,3.084,0;4.5125,4.0516,0;-2.7958,-3.4321,0;3.1507,-4.4617,0;-.3971,1.6503,0;-1.9199,1.2867,0;4.2143,-.5213,0;-1.0396,-3.064,0;-2.3317,-.824,0;-.1532,-1.1957,0;3.0485,-2.7327,0;-1.9097,-.4453,0;2.5383,-.084,0;1.294,1.2761,0;4.7698,-2.1971,0;-.313,.3899,0;.3096,.3926,0;.6584,-1.3092,0;-.2491,-2.653,0;2.1317,-3.285,0;-1.0227,.0477,0;2.5909,-1.8522,0;.9224,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;6.0727,-3.0547,0;6.0137,-2.0564,0;6.5424,-2.5261,0;4.7297,-4.6188,0;5.5647,-4.0685,0;5.4223,-4.7611,0;.2844,3.0358,0;1.2608,2.8197,0;.8806,3.4159,0;-3.7224,-2.5581,0;-3.8793,-1.5705,0;-4.2946,-2.1427,0;1.913,.0731,0;1.9187,-.9269,0;2.4159,-.4241,0;-5.4177,.8999,0;-5.4118,-.1001,0;-5.9147,.397,0;5.7537,6.8281,0;4.7861,7.0806,0;5.3962,7.4382,0;-3.4178,.9118,0;-3.4118,-.0882,0;4.2388,1.0225,0;3.2712,1.275,0;-4.4118,-.0941,0;-4.4177,.9059,0;4.5336,6.113,0;5.5013,5.8605,0;4.4913,1.9901,0;3.5237,2.2426,0;4.2812,5.1454,0;5.2488,4.8929,0;4.7438,2.9577,0;3.7762,3.2102,0;4.0287,4.1778,0;4.9963,3.9253,0;-2.8148,-.6948,0;-.0097,-.7167,0;
Duplicates	ChEBI9516;ChEBI93212;ChEBI93880_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9516.sdf