CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32345 (10252)

Formula C₄₀H₅₈O₄

MW 602.9

InChIKey FODTZLFLDFKIQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 10.85

logP 10.1474

PSA 55.76

MR 183.006

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.04502

PM7_Total_Energy_ev -6877.47471

PM7_Electronic_Energy_ev -78228.48574

PM7_Dipole_Debye 1.52518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 623.95

PM7_COSMO_Volue_cubic_ang 803.95

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.7621909473163493

OPENEYE_Name [(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhex-4-enyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2CCC34CC35CCC6(C(CCC6(C5CCC4C2(C)C)C)C(C)CCC=C(C)C)C)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CCC=C(C)C)C)C)ccc1O

InChI 1/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3

InChI_3D 1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1

AuxInfo 1/0/N:30,31,36,34,35,33,32,37,38,9,39,1,7,2,13,12,8,14,15,18,16,19,17,3,20,10,40,4,23,5,6,22,21,24,11,29,28,27,26,25,42,41,43,44/E:(1,2)(4,5)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s12;;;s15;;s14;s17;;s12;s13;s14;s15;s17s20s21;s16s20s22s25;s18s21;s19s23s27;s22s24;s10;s10;s27;s28;s29;s29;;;s9;s38;s23s36s39;d11;s5;s6s37;s11s24;s1;s2;s3;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s42;/rC:-5.3214,.0862,0;-6.3061,.2605,0;-5.0141,1.7939,0;-4.6737,.8481,0;-6.6466,1.2063,0;-6.0023,1.9778,0;-3.6897,.6696,0;-3.3524,-.2718,0;7.3366,5.6311,0;7.4412,6.6256,0;-2.3685,-.4504,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;6.6322,7.2134,0;8.3548,7.0322,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-7.3252,3.0958,0;6.423,5.2244,0;5.5094,4.8177,0;4.5958,4.4111,0;-2.0311,-1.3918,0;-7.6313,1.3805,0;-6.341,2.9187,0;-1.7219,.3125,0;-5.152,-.3843,0;-6.6283,-.1219,0;-4.6903,2.1748,0;-3.3664,1.051,0;-3.6757,-.6532,0;7.7411,5.3371,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;6.3383,6.8089,0;6.9261,7.6179,0;6.2277,7.5073,0;8.1514,7.489,0;8.5581,6.5754,0;8.8115,7.2356,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-7.2366,3.5879,0;-7.4138,2.6037,0;-7.8173,3.1843,0;6.6263,4.7676,0;6.2197,5.6812,0;5.7127,4.3609,0;5.3061,5.2745,0;4.139,4.2077,0;-7.9529,.9976,0;

Duplicates ChEBI32345;ChEBI69436_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.sdf

Formula	C₄₀H₅₈O₄
MW	602.9
InChIKey	FODTZLFLDFKIQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	10.85
logP	10.1474
PSA	55.76
MR	183.006
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.04502
PM7_Total_Energy_ev	-6877.47471
PM7_Electronic_Energy_ev	-78228.48574
PM7_Dipole_Debye	1.52518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	623.95
PM7_COSMO_Volue_cubic_ang	803.95
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.7621909473163493
OPENEYE_Name	[(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhex-4-enyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl] (~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2CCC34CC35CCC6(C(CCC6(C5CCC4C2(C)C)C)C(C)CCC=C(C)C)C)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CCC=C(C)C)C)C)ccc1O
InChI	1/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3
InChI_3D	1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
AuxInfo	1/0/N:30,31,36,34,35,33,32,37,38,9,39,1,7,2,13,12,8,14,15,18,16,19,17,3,20,10,40,4,23,5,6,22,21,24,11,29,28,27,26,25,42,41,43,44/E:(1,2)(4,5)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;;d9;s8;;s12;;;s15;;s14;s17;;s12;s13;s14;s15;s17s20s21;s16s20s22s25;s18s21;s19s23s27;s22s24;s10;s10;s27;s28;s29;s29;;;s9;s38;s23s36s39;d11;s5;s6s37;s11s24;s1;s2;s3;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s42;/rC:-5.3214,.0862,0;-6.3061,.2605,0;-5.0141,1.7939,0;-4.6737,.8481,0;-6.6466,1.2063,0;-6.0023,1.9778,0;-3.6897,.6696,0;-3.3524,-.2718,0;7.3366,5.6311,0;7.4412,6.6256,0;-2.3685,-.4504,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;6.6322,7.2134,0;8.3548,7.0322,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-7.3252,3.0958,0;6.423,5.2244,0;5.5094,4.8177,0;4.5958,4.4111,0;-2.0311,-1.3918,0;-7.6313,1.3805,0;-6.341,2.9187,0;-1.7219,.3125,0;-5.152,-.3843,0;-6.6283,-.1219,0;-4.6903,2.1748,0;-3.3664,1.051,0;-3.6757,-.6532,0;7.7411,5.3371,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;6.3383,6.8089,0;6.9261,7.6179,0;6.2277,7.5073,0;8.1514,7.489,0;8.5581,6.5754,0;8.8115,7.2356,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-7.2366,3.5879,0;-7.4138,2.6037,0;-7.8173,3.1843,0;6.6263,4.7676,0;6.2197,5.6812,0;5.7127,4.3609,0;5.3061,5.2745,0;4.139,4.2077,0;-7.9529,.9976,0;
Duplicates	ChEBI32345;ChEBI69436_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32345.sdf