CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05013_t1 (5314)

Formula C₂₅H₃₄O₆

MW 430.54

InChIKey HULPONUAINYLQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 2.3323

PSA 104.06

MR 116.899

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.17142

PM7_Total_Energy_ev -5300.14355

PM7_Electronic_Energy_ev -52630.93961

PM7_Dipole_Debye 3.47506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 408.4

PM7_COSMO_Volue_cubic_ang 536.7

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.372

PM7_Global_Hardness_ev 4.686

PM7_Global_Softness_ev 0.21340162185232608

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.1715

PM7_Electrophilicity_ev 2.2705686086214256

OPENEYE_Name [(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C2C(=O)C3(C=C(C(C3(C(C1CO)O)O)OC(=O)C(=CC)C)C)C(CC4C2C4(C)C)C

Canonical_SMILES OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)/C(=CC)/C)C(=C3)C)C2=O)C

InChI 1/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3

InChI_3D 1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,15-,17-,18+,19-,21+,24+,25+/m1/s1

AuxInfo 1/0/N:20,21,19,22,23,24,6,9,1,2,25,7,4,15,3,10,13,14,11,5,12,8,18,16,17,30,28,26,27,29,31/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;w6;s7;;d1s5;s3;s4;s9;s10s13;s9;s2s5s15;s11s12s16;s13s14;s4;s6;s7;s15;s18;s18;s3;d5;d8;s11;s17;s25;s8s12;s1;s2;s3;s6;s9;s9;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;s28;s29;s30;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-.108,-2.1906,0;.701,-1.6028,0;.5965,-.6083,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.0878,.7298,0;-.0035,-3.1851,0;1.6145,-2.0096,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-1.3498,-1.0766,0;.9644,4.4697,0;1.4055,-.0205,0;-2.5338,.5102,0;-1.618,3.0777,0;-1.6588,-2.0276,0;-.3171,-.2016,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-.5648,-1.9872,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.4923,1.0237,0;.6833,.4359,0;1.3817,.3253,0;-.5008,-3.2374,0;.4938,-3.1329,0;.0488,-3.6824,0;1.4112,-2.4663,0;1.8179,-1.5528,0;2.0713,-2.2129,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-1.8253,-.9221,0;-.8743,-1.2311,0;-2.9906,.7136,0;-2.0748,2.8743,0;-2.1479,-2.1316,0;

Duplicates DB05013_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.sdf

Formula	C₂₅H₃₄O₆
MW	430.54
InChIKey	HULPONUAINYLQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	2.3323
PSA	104.06
MR	116.899
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.17142
PM7_Total_Energy_ev	-5300.14355
PM7_Electronic_Energy_ev	-52630.93961
PM7_Dipole_Debye	3.47506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	408.4
PM7_COSMO_Volue_cubic_ang	536.7
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.372
PM7_Global_Hardness_ev	4.686
PM7_Global_Softness_ev	0.21340162185232608
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.1715
PM7_Electrophilicity_ev	2.2705686086214256
OPENEYE_Name	[(1~{S},4~{S},5~{S},6~{R},7~{R},10~{S},12~{R},14~{R})-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,8-dienyl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C2C(=O)C3(C=C(C(C3(C(C1CO)O)O)OC(=O)C(=CC)C)C)C(CC4C2C4(C)C)C
Canonical_SMILES	OC[C@H]1C=C2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)/C(=CC)/C)C(=C3)C)C2=O)C
InChI	1/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3
InChI_3D	1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14-15,17-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,15-,17-,18+,19-,21+,24+,25+/m1/s1
AuxInfo	1/0/N:20,21,19,22,23,24,6,9,1,2,25,7,4,15,3,10,13,14,11,5,12,8,18,16,17,30,28,26,27,29,31/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;;;w6;s7;;d1s5;s3;s4;s9;s10s13;s9;s2s5s15;s11s12s16;s13s14;s4;s6;s7;s15;s18;s18;s3;d5;d8;s11;s17;s25;s8s12;s1;s2;s3;s6;s9;s9;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;s28;s29;s30;/rC:;.809,2.4899,0;-.809,.5878,0;.5,1.5388,0;.0449,4.0767,0;-.108,-2.1906,0;.701,-1.6028,0;.5965,-.6083,0;-.3568,7.329,0;-.7082,4.7346,0;-1.118,1.5388,0;-.5,1.5388,0;.1171,6.4484,0;-.0171,5.4574,0;-1.2577,7.7628,0;0,3.0777,0;-.809,2.4899,0;.9082,5.8366,0;1.0878,.7298,0;-.0035,-3.1851,0;1.6145,-2.0096,0;-1.7316,8.6434,0;2.2028,7.0141,0;1.4423,4.9912,0;-1.3498,-1.0766,0;.9644,4.4697,0;1.4055,-.0205,0;-2.5338,.5102,0;-1.618,3.0777,0;-1.6588,-2.0276,0;-.3171,-.2016,0;-.1545,-.4755,0;1.2845,2.6444,0;-1.309,.5878,0;-.5648,-1.9872,0;-.2897,7.8244,0;.1352,7.4182,0;-1.5225,1.8327,0;-.9891,1.4349,0;-.3749,6.3591,0;.2645,5.0443,0;-.9122,8.1242,0;1.4923,1.0237,0;.6833,.4359,0;1.3817,.3253,0;-.5008,-3.2374,0;.4938,-3.1329,0;.0488,-3.6824,0;1.4112,-2.4663,0;1.8179,-1.5528,0;2.0713,-2.2129,0;-1.2913,8.8804,0;-2.1719,8.4065,0;-1.9685,9.0837,0;1.8664,7.384,0;2.5392,6.6442,0;2.5727,7.3505,0;1.0196,4.7242,0;1.865,5.2583,0;1.7094,4.5685,0;-1.8253,-.9221,0;-.8743,-1.2311,0;-2.9906,.7136,0;-2.0748,2.8743,0;-2.1479,-2.1316,0;
Duplicates	DB05013_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05013_t1.sdf