CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17045 (13297)

Formula C₃₆H₅₆O₈

MW 616.83

InChIKey PHEDXBVPIONUQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 8

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.7529

PSA 130.36

MR 171.871

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.45381

PM7_Total_Energy_ev -7541.09831

PM7_Electronic_Energy_ev -86422.92732

PM7_Dipole_Debye 3.46679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 621.99

PM7_COSMO_Volue_cubic_ang 792.34

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.5588906367645476

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] tetradecanoate

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)CCCCCCCCCCCCC)OC(=O)C)O)O)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO

InChI 1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3

InChI_3D 1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

AuxInfo 1/0/N:23,18,20,19,21,22,26,28,30,32,34,36,35,33,31,29,27,25,1,2,8,24,3,12,6,4,10,9,7,11,5,13,17,14,15,16,42,38,39,37,40,41,43,44/E:(5,6)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s6;s12;s17;s17;;s4;s7;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;d5;d6;d7;s14;s15;s24;s7s13;s6s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;1.3274,-4.8126,0;.6597,-4.1276,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;1.2377,-5.8086,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-11.1085,1.3958,0;3.9383,1.3404,0;-.2455,-3.7027,0;-10.2033,.9709,0;-1.1508,-3.2778,0;-9.298,.5461,0;-2.056,-2.853,0;-8.3928,.1212,0;-2.9613,-2.4281,0;-7.4875,-.3037,0;-3.8665,-2.0032,0;-6.5823,-.7286,0;-4.7718,-1.5783,0;-5.677,-1.1535,0;.5,2.5388,0;.5097,-4.237,0;.7444,-5.124,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.1929,-6.3066,0;-.1311,-1.8135,0;-.2556,-2.5096,0;.4405,-2.6341,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-11.321,.9432,0;-10.8961,1.8484,0;-11.5612,1.6082,0;3.6628,1.7577,0;4.2137,.9231,0;-.0331,-3.2501,0;-.458,-4.1553,0;-9.9908,1.4236,0;-10.4157,.5183,0;-.9383,-2.8252,0;-1.3632,-3.7305,0;-9.0856,.9987,0;-9.5105,.0934,0;-1.8436,-2.4003,0;-2.2685,-3.3056,0;-8.1803,.5738,0;-8.6052,-.3314,0;-2.7488,-1.9755,0;-3.1737,-2.8807,0;-7.2751,.1489,0;-7.7,-.7563,0;-4.079,-2.4558,0;-3.6541,-1.5506,0;-6.3698,-.276,0;-6.7947,-1.1812,0;-4.9842,-2.031,0;-4.5593,-1.1257,0;-5.4646,-.7008,0;-5.8895,-1.6061,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;

Duplicates DB17045

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.sdf

Formula	C₃₆H₅₆O₈
MW	616.83
InChIKey	PHEDXBVPIONUQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	8
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.7529
PSA	130.36
MR	171.871
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.45381
PM7_Total_Energy_ev	-7541.09831
PM7_Electronic_Energy_ev	-86422.92732
PM7_Dipole_Debye	3.46679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	621.99
PM7_COSMO_Volue_cubic_ang	792.34
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.5588906367645476
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] tetradecanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)OC(=O)CCCCCCCCCCCCC)OC(=O)C)O)O)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
InChI	1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3
InChI_3D	1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
AuxInfo	1/0/N:23,18,20,19,21,22,26,28,30,32,34,36,35,33,31,29,27,25,1,2,8,24,3,12,6,4,10,9,7,11,5,13,17,14,15,16,42,38,39,37,40,41,43,44/E:(5,6)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;;s4;s1;s2;s10;;s12;s5s8s9;s9s10s12;s11s13;s11s16;s3;s6;s12;s17;s17;;s4;s7;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s35;d5;d6;d7;s14;s15;s24;s7s13;s6s16;s1;s2;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;s42;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;1.3274,-4.8126,0;.6597,-4.1276,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;1.2377,-5.8086,0;.1547,-2.2238,0;5.0791,-2.2902,0;3.4723,-3.7353,0;-11.1085,1.3958,0;3.9383,1.3404,0;-.2455,-3.7027,0;-10.2033,.9709,0;-1.1508,-3.2778,0;-9.298,.5461,0;-2.056,-2.853,0;-8.3928,.1212,0;-2.9613,-2.4281,0;-7.4875,-.3037,0;-3.8665,-2.0032,0;-6.5823,-.7286,0;-4.7718,-1.5783,0;-5.677,-1.1535,0;.5,2.5388,0;.5097,-4.237,0;.7444,-5.124,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;1.4803,-3.5561,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.1929,-6.3066,0;-.1311,-1.8135,0;-.2556,-2.5096,0;.4405,-2.6341,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;-11.321,.9432,0;-10.8961,1.8484,0;-11.5612,1.6082,0;3.6628,1.7577,0;4.2137,.9231,0;-.0331,-3.2501,0;-.458,-4.1553,0;-9.9908,1.4236,0;-10.4157,.5183,0;-.9383,-2.8252,0;-1.3632,-3.7305,0;-9.0856,.9987,0;-9.5105,.0934,0;-1.8436,-2.4003,0;-2.2685,-3.3056,0;-8.1803,.5738,0;-8.6052,-.3314,0;-2.7488,-1.9755,0;-3.1737,-2.8807,0;-7.2751,.1489,0;-7.7,-.7563,0;-4.079,-2.4558,0;-3.6541,-1.5506,0;-6.3698,-.276,0;-6.7947,-1.1812,0;-4.9842,-2.031,0;-4.5593,-1.1257,0;-5.4646,-.7008,0;-5.8895,-1.6061,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;
Duplicates	DB17045
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17045.sdf