CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15462 (12479)

Formula C₄₂H₅₈O₆

MW 658.92

InChIKey SJWWTRQNNRNTPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 108

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.22

logP 8.6922

PSA 96.36

MR 197.068

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.70591

PM7_Total_Energy_ev -7711.47686

PM7_Electronic_Energy_ev -79472.90462

PM7_Dipole_Debye 4.5971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.923

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 729.63

PM7_COSMO_Volue_cubic_ang 898.21

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 7.923

PM7_Energy_Gap_ev 6.949

PM7_Global_Hardness_ev 3.4745

PM7_Global_Softness_ev 0.2878111958555188

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.868625

PM7_Electrophilicity_ev 2.847769787019715

OPENEYE_Name [(1~{S},3~{R})-3-hydroxy-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxo-octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohexyl] acetate

SMILES C(=C1C(CC(CC1(C)O)OC(=O)C)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)C

InChI 1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3

InChI_3D 1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34+,35+,40-,41-,42+/m1/s1

AuxInfo 1/0/N:32,33,31,34,35,36,37,39,40,38,41,4,5,6,7,10,11,8,12,9,13,3,1,22,23,20,21,42,15,16,14,17,19,25,24,18,2,26,28,27,29,30,44,46,43,47,48,45/E:(6,7)(8,9)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;s3w12;s8w10;s9w11;w13;s17;;;;;;s20s21;s22s23;s2s20;s2s21;s22;s23;s28s29;s14;s15;s16;s17;s19;s26;s26;s27;s28;s28;s29;s18s30;d18;d19;s29s30;s25;s27;s19s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s46;s47;/rC:13.6297,6.6768,0;14.5091,8.1898,0;13.1271,5.8122,0;9.117,2.3599,0;8.6144,1.4953,0;12.122,4.0831,0;5.6144,1.5042,0;11.6195,3.2186,0;6.1119,.6367,0;10.117,2.357,0;7.6144,1.4983,0;13.122,4.0802,0;4.6144,1.5071,0;13.6246,4.9448,0;10.6195,3.2215,0;7.1119,.6337,0;4.117,2.3746,0;3.117,2.3775,0;17.3406,11.5076,0;14.5194,9.9337,0;16.0194,9.0618,0;;.8675,-1.5027,0;15.5194,9.9279,0;0,-1.0052,0;14.0142,9.0647,0;15.5142,8.1927,0;.8675,.5077,0;1.735,-1.0009,0;1.735,0,0;14.6246,4.9418,0;10.122,4.089,0;7.6093,-.2338,0;4.6195,3.2391,0;18.281,11.8478,0;12.6792,10.1961,0;12.666,7.949,0;15.2121,6.469,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6144,1.513,0;2.6195,3.245,0;16.5759,12.1519,0;2.6018,-.5004,0;-.5954,-2.6508,0;17.1581,7.5926,0;17.165,10.5232,0;12.6271,5.8137,0;8.8682,2.7936,0;8.8631,1.0616,0;11.8733,4.5169,0;5.8657,1.9364,0;11.8682,2.7848,0;5.8606,.2044,0;10.3657,1.9232,0;7.3657,1.932,0;13.3708,3.6465,0;4.3632,1.0748,0;14.6086,10.4257,0;14.0502,10.1065,0;16.4018,8.7396,0;16.4027,9.3828,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;15.4345,10.4206,0;-.4925,-.9189,0;14.6231,4.4418,0;14.626,5.4418,0;15.1246,4.9403,0;10.5558,4.3377,0;9.6883,3.8403,0;9.8733,4.5228,0;7.1756,-.4825,0;8.0431,.015,0;7.8581,-.6675,0;4.1872,3.4904,0;5.0518,2.9879,0;4.8708,3.6714,0;18.1109,12.318,0;18.4511,11.3776,0;18.7512,12.0179,0;13.0025,10.5775,0;12.3559,9.8146,0;12.2978,10.5194,0;12.3472,8.3342,0;12.9847,7.5638,0;12.2807,7.6303,0;14.7196,6.5554,0;15.7046,6.3827,0;15.1257,5.9765,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;3.0467,1.2617,0;2.1822,1.7642,0;-1.0876,-2.7386,0;17.2445,7.1001,0;

Duplicates DB15462

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.sdf

Formula	C₄₂H₅₈O₆
MW	658.92
InChIKey	SJWWTRQNNRNTPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	108
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.22
logP	8.6922
PSA	96.36
MR	197.068
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.70591
PM7_Total_Energy_ev	-7711.47686
PM7_Electronic_Energy_ev	-79472.90462
PM7_Dipole_Debye	4.5971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.923
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	729.63
PM7_COSMO_Volue_cubic_ang	898.21
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	7.923
PM7_Energy_Gap_ev	6.949
PM7_Global_Hardness_ev	3.4745
PM7_Global_Softness_ev	0.2878111958555188
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.868625
PM7_Electrophilicity_ev	2.847769787019715
OPENEYE_Name	[(1~{S},3~{R})-3-hydroxy-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(1~{S},4~{S},6~{R})-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxo-octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohexyl] acetate
SMILES	C(=C1C(CC(CC1(C)O)OC(=O)C)(C)C)=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23C(CC(CC2(O3)C)O)(C)C)C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)C
InChI	1/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3
InChI_3D	1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34+,35+,40-,41-,42+/m1/s1
AuxInfo	1/0/N:32,33,31,34,35,36,37,39,40,38,41,4,5,6,7,10,11,8,12,9,13,3,1,22,23,20,21,42,15,16,14,17,19,25,24,18,2,26,28,27,29,30,44,46,43,47,48,45/E:(6,7)(8,9)/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;d1;;w4;;;w6;w7;s4;s5;s6;s7;s3w12;s8w10;s9w11;w13;s17;;;;;;s20s21;s22s23;s2s20;s2s21;s22;s23;s28s29;s14;s15;s16;s17;s19;s26;s26;s27;s28;s28;s29;s18s30;d18;d19;s29s30;s25;s27;s19s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s46;s47;/rC:13.6297,6.6768,0;14.5091,8.1898,0;13.1271,5.8122,0;9.117,2.3599,0;8.6144,1.4953,0;12.122,4.0831,0;5.6144,1.5042,0;11.6195,3.2186,0;6.1119,.6367,0;10.117,2.357,0;7.6144,1.4983,0;13.122,4.0802,0;4.6144,1.5071,0;13.6246,4.9448,0;10.6195,3.2215,0;7.1119,.6337,0;4.117,2.3746,0;3.117,2.3775,0;17.3406,11.5076,0;14.5194,9.9337,0;16.0194,9.0618,0;;.8675,-1.5027,0;15.5194,9.9279,0;0,-1.0052,0;14.0142,9.0647,0;15.5142,8.1927,0;.8675,.5077,0;1.735,-1.0009,0;1.735,0,0;14.6246,4.9418,0;10.122,4.089,0;7.6093,-.2338,0;4.6195,3.2391,0;18.281,11.8478,0;12.6792,10.1961,0;12.666,7.949,0;15.2121,6.469,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;2.6144,1.513,0;2.6195,3.245,0;16.5759,12.1519,0;2.6018,-.5004,0;-.5954,-2.6508,0;17.1581,7.5926,0;17.165,10.5232,0;12.6271,5.8137,0;8.8682,2.7936,0;8.8631,1.0616,0;11.8733,4.5169,0;5.8657,1.9364,0;11.8682,2.7848,0;5.8606,.2044,0;10.3657,1.9232,0;7.3657,1.932,0;13.3708,3.6465,0;4.3632,1.0748,0;14.6086,10.4257,0;14.0502,10.1065,0;16.4018,8.7396,0;16.4027,9.3828,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;15.4345,10.4206,0;-.4925,-.9189,0;14.6231,4.4418,0;14.626,5.4418,0;15.1246,4.9403,0;10.5558,4.3377,0;9.6883,3.8403,0;9.8733,4.5228,0;7.1756,-.4825,0;8.0431,.015,0;7.8581,-.6675,0;4.1872,3.4904,0;5.0518,2.9879,0;4.8708,3.6714,0;18.1109,12.318,0;18.4511,11.3776,0;18.7512,12.0179,0;13.0025,10.5775,0;12.3559,9.8146,0;12.2978,10.5194,0;12.3472,8.3342,0;12.9847,7.5638,0;12.2807,7.6303,0;14.7196,6.5554,0;15.7046,6.3827,0;15.1257,5.9765,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;3.0467,1.2617,0;2.1822,1.7642,0;-1.0876,-2.7386,0;17.2445,7.1001,0;
Duplicates	DB15462
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15462.sdf