CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01780 (2011)

Formula C₃₆H₅₆O₁₂

MW 680.83

InChIKey KXTYBXCEQOANSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 107

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.59

logP 2.6075

PSA 170.44

MR 176.623

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.94611

PM7_Total_Energy_ev -8721.19518

PM7_Electronic_Energy_ev -109348.57505

PM7_Dipole_Debye 3.70716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev 0.466

PM7_COSMO_Area_square_ang 603.76

PM7_COSMO_Volue_cubic_ang 853.2

PM7_Electron_Affinity_ev -0.466

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 9.59

PM7_Global_Hardness_ev 4.795

PM7_Global_Softness_ev 0.20855057351407716

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.19875

PM7_Electrophilicity_ev 1.9541440041710114

OPENEYE_Name [(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-acetoxy-6-(1,1-dimethylallyloxymethyl)-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] acetate

SMILES C1=C2C(CCC2COC)C(C(C(C3=C(CC(C31C)O)C(C)COC(=O)C)OC4C(C(C(C(O4)COC(C=C)(C)C)O)OC(=O)C)O)O)C

Canonical_SMILES COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C

InChI 1/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3

InChI_3D 1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1

AuxInfo 1/0/N:5,28,26,25,24,29,30,27,31,6,11,10,9,1,34,32,33,35,15,8,7,13,12,4,2,21,16,3,17,19,20,14,18,22,36,23,38,37,40,41,42,43,47,45,48,44,39,46/E:(6,7)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;d5;;;s4;;s10;s2s10;s2s11;s3;s12;s9;s14s15;;s18;s18;s19;s20;s1s3s16;s7;s8;s15;s23;;;;;s13;s21;;s4s28s34;s6s29s30;d7;d8;s21s22;s16;s17;s19;s20;s7s18;s8s34;s14s22;s31s32;s33s36;s1;s5;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;/rC:2.9514,5.3515,0;3.7683,4.7747,0;1.3892,4.3649,0;.434,4.661,0;-6.188,1.4335,0;-5.5437,.6687,0;.2991,-1.706,0;-2.5573,5.5464,0;.4205,5.6609,0;4.9278,3.6462,0;5.3697,4.5432,0;3.9381,3.7893,0;4.6531,5.2407,0;1.5589,3.3794,0;3.3613,2.9724,0;1.3673,5.9827,0;2.3758,2.8026,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9659,5.1818,0;.9412,-2.4727,0;-3.156,6.3473,0;4.2996,2.6266,0;2.4999,4.3363,0;-1.168,3.4637,0;-4.7348,1.8287,0;-4.3837,-.1402,0;7.5352,7.6399,0;5.9981,6.3603,0;-2.5903,1.1954,0;-.9657,4.8633,0;-.367,4.0623,0;-4.5592,.8443,0;-.6859,-1.8787,0;-2.9517,4.6274,0;0,2.0104,0;.6339,7.5717,0;2.7949,1.8946,0;-1.4629,-1.1481,0;1.8525,.6702,0;.642,-.7667,0;-1.5643,5.6643,0;1.2132,2.441,0;6.7667,7.0001,0;-3.5748,1.0198,0;3.0616,5.8392,0;-6.0179,1.9036,0;-6.6802,1.3457,0;-5.7138,.1985,0;-.076,5.6019,0;.3099,6.1485,0;5.397,3.4733,0;4.8049,3.1615,0;5.6791,4.936,0;5.7927,4.2766,0;4.2868,4.1476,0;4.3751,5.6563,0;1.061,3.4249,0;3.3158,2.4744,0;1.7969,6.2386,0;1.9915,2.4827,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-2.7555,6.6467,0;-3.5565,6.048,0;-3.4553,6.7478,0;4.4725,3.0958,0;4.1268,2.1575,0;4.7688,2.4538,0;2.9227,4.6032,0;2.0772,4.0693,0;2.7669,3.9135,0;-.8687,3.0632,0;-1.4673,3.8642,0;-1.5685,3.1643,0;-5.2271,1.7409,0;-4.2426,1.9165,0;-4.8226,2.321,0;-3.8914,-.0524,0;-4.8759,-.228,0;-4.2959,-.6324,0;7.8551,7.2556,0;7.2153,8.0242,0;7.9195,7.9598,0;6.318,5.976,0;5.6782,6.7446,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.3662,4.564,0;-.5652,5.1627,0;-.0677,3.6618,0;.9223,7.9801,0;2.5065,1.4862,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates DB01780

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.sdf

Formula	C₃₆H₅₆O₁₂
MW	680.83
InChIKey	KXTYBXCEQOANSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	107
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.59
logP	2.6075
PSA	170.44
MR	176.623
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.94611
PM7_Total_Energy_ev	-8721.19518
PM7_Electronic_Energy_ev	-109348.57505
PM7_Dipole_Debye	3.70716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	0.466
PM7_COSMO_Area_square_ang	603.76
PM7_COSMO_Volue_cubic_ang	853.2
PM7_Electron_Affinity_ev	-0.466
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	9.59
PM7_Global_Hardness_ev	4.795
PM7_Global_Softness_ev	0.20855057351407716
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.19875
PM7_Electrophilicity_ev	1.9541440041710114
OPENEYE_Name	[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-8-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-acetoxy-6-(1,1-dimethylallyloxymethyl)-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl] acetate
SMILES	C1=C2C(CCC2COC)C(C(C(C3=C(CC(C31C)O)C(C)COC(=O)C)OC4C(C(C(C(O4)COC(C=C)(C)C)O)OC(=O)C)O)O)C
Canonical_SMILES	COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C
InChI	1/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3
InChI_3D	1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
AuxInfo	1/0/N:5,28,26,25,24,29,30,27,31,6,11,10,9,1,34,32,33,35,15,8,7,13,12,4,2,21,16,3,17,19,20,14,18,22,36,23,38,37,40,41,42,43,47,45,48,44,39,46/E:(6,7)/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;d5;;;s4;;s10;s2s10;s2s11;s3;s12;s9;s14s15;;s18;s18;s19;s20;s1s3s16;s7;s8;s15;s23;;;;;s13;s21;;s4s28s34;s6s29s30;d7;d8;s21s22;s16;s17;s19;s20;s7s18;s8s34;s14s22;s31s32;s33s36;s1;s5;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;/rC:2.9514,5.3515,0;3.7683,4.7747,0;1.3892,4.3649,0;.434,4.661,0;-6.188,1.4335,0;-5.5437,.6687,0;.2991,-1.706,0;-2.5573,5.5464,0;.4205,5.6609,0;4.9278,3.6462,0;5.3697,4.5432,0;3.9381,3.7893,0;4.6531,5.2407,0;1.5589,3.3794,0;3.3613,2.9724,0;1.3673,5.9827,0;2.3758,2.8026,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9659,5.1818,0;.9412,-2.4727,0;-3.156,6.3473,0;4.2996,2.6266,0;2.4999,4.3363,0;-1.168,3.4637,0;-4.7348,1.8287,0;-4.3837,-.1402,0;7.5352,7.6399,0;5.9981,6.3603,0;-2.5903,1.1954,0;-.9657,4.8633,0;-.367,4.0623,0;-4.5592,.8443,0;-.6859,-1.8787,0;-2.9517,4.6274,0;0,2.0104,0;.6339,7.5717,0;2.7949,1.8946,0;-1.4629,-1.1481,0;1.8525,.6702,0;.642,-.7667,0;-1.5643,5.6643,0;1.2132,2.441,0;6.7667,7.0001,0;-3.5748,1.0198,0;3.0616,5.8392,0;-6.0179,1.9036,0;-6.6802,1.3457,0;-5.7138,.1985,0;-.076,5.6019,0;.3099,6.1485,0;5.397,3.4733,0;4.8049,3.1615,0;5.6791,4.936,0;5.7927,4.2766,0;4.2868,4.1476,0;4.3751,5.6563,0;1.061,3.4249,0;3.3158,2.4744,0;1.7969,6.2386,0;1.9915,2.4827,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-2.7555,6.6467,0;-3.5565,6.048,0;-3.4553,6.7478,0;4.4725,3.0958,0;4.1268,2.1575,0;4.7688,2.4538,0;2.9227,4.6032,0;2.0772,4.0693,0;2.7669,3.9135,0;-.8687,3.0632,0;-1.4673,3.8642,0;-1.5685,3.1643,0;-5.2271,1.7409,0;-4.2426,1.9165,0;-4.8226,2.321,0;-3.8914,-.0524,0;-4.8759,-.228,0;-4.2959,-.6324,0;7.8551,7.2556,0;7.2153,8.0242,0;7.9195,7.9598,0;6.318,5.976,0;5.6782,6.7446,0;-2.5025,.7032,0;-2.6781,1.6877,0;-1.3662,4.564,0;-.5652,5.1627,0;-.0677,3.6618,0;.9223,7.9801,0;2.5065,1.4862,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	DB01780
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01780.sdf