CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06515 (5894)

Formula C₃₇H₄₀O₉

MW 628.72

InChIKey DSDNAKHZNJAGHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3

logP 4.7447

PSA 120.75

MR 169.033

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.65856

PM7_Total_Energy_ev -7740.65621

PM7_Electronic_Energy_ev -94106.3248

PM7_Dipole_Debye 1.63954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 500.67

PM7_COSMO_Volue_cubic_ang 773.09

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 2.3314029197509107

OPENEYE_Name [(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},15~{R},17~{R})-13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxy-phenyl)acetate

SMILES c1ccc(cc1)CC23OC4C5C=C(CC6(C(=O)C(=CC6C5(O2)C(CC4(O3)C(=C)C)C)C)O)COC(=O)Cc7ccc(c(c7)OC)O

Canonical_SMILES COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1

InChI 1/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3

InChI_3D 1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1

AuxInfo 1/0/N:18,32,31,33,34,1,2,3,4,5,6,7,13,14,8,35,22,21,36,37,19,15,25,9,10,16,24,11,12,23,20,17,26,27,28,30,29,43,39,38,44,45,46,40,41,42/E:(7,8)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;d13;d14;s15;;d18;;s16;;s13;s14;s22;s24;s17s21s23;s19s22s26;s23s24s25;;s15;s19;s25;;s10s20;s9s30;s16;d17;d20;s26s30;s28s30;s29s30;s11;s27;s12s34;s20s37;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s21;s21;s22;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3912,8.8708,0;1.1438,9.8397,0;-.2888,8.4367,0;0,2.0104,0;.6798,8.1679,0;.1752,10.1085,0;-.546,9.4084,0;-3.9053,7.1545,0;-1.9266,4.5836,0;-3.3924,8.0129,0;-1.2686,5.3366,0;-2.4174,7.7904,0;-6.7077,3.9897,0;-6.0386,3.2465,0;1.3717,5.5064,0;-1.4472,6.3206,0;-4.9146,4.4194,0;-3.2473,6.4014,0;-2.9256,4.6284,0;-4.5079,5.3329,0;-3.3323,3.7149,0;-2.3278,6.7944,0;-4.3268,3.6104,0;-3.5134,5.4374,0;-1.75,3.0104,0;-3.7854,8.9325,0;-6.3476,2.2955,0;-4.4381,6.3305,0;-1.7598,10.644,0;1.1201,6.4742,0;0,3.0104,0;-.3047,5.0706,0;-1.6644,8.4484,0;2.3356,5.2403,0;-2.7445,2.9059,0;-4.5347,2.6322,0;-3.1066,6.351,0;-.0721,11.0775,0;-2.3727,5.7954,0;-1.5096,9.6759,0;.6593,4.8046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.873,8.737,0;1.501,10.1896,0;-.6445,8.0853,0;-4.4032,7.1097,0;-1.7301,4.1238,0;-7.1968,3.8857,0;-6.5532,4.4652,0;-.9477,6.2981,0;-1.3142,6.8026,0;-5.3291,4.699,0;-5.2619,4.0597,0;-3.1361,6.8889,0;-3.4228,4.5762,0;-4.993,5.4539,0;-2.835,3.7672,0;-3.3256,9.129,0;-4.2452,8.7359,0;-3.9819,9.3922,0;-5.8721,2.1409,0;-6.8231,2.45,0;-6.5021,1.8199,0;-3.9393,6.2956,0;-4.9369,6.3654,0;-4.4032,6.8293,0;-1.2757,10.7691,0;-2.2439,10.519,0;-1.8848,11.1281,0;.6362,6.3484,0;1.604,6.6,0;0,3.5104,0;.5,3.0104,0;-.1717,5.5526,0;-.4377,4.5886,0;.2856,11.4268,0;-1.9513,5.5263,0;

Duplicates DB06515

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.sdf

Formula	C₃₇H₄₀O₉
MW	628.72
InChIKey	DSDNAKHZNJAGHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3
logP	4.7447
PSA	120.75
MR	169.033
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.65856
PM7_Total_Energy_ev	-7740.65621
PM7_Electronic_Energy_ev	-94106.3248
PM7_Dipole_Debye	1.63954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	500.67
PM7_COSMO_Volue_cubic_ang	773.09
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	2.3314029197509107
OPENEYE_Name	[(1~{R},2~{R},6~{R},10~{S},11~{R},13~{S},15~{R},17~{R})-13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxy-phenyl)acetate
SMILES	c1ccc(cc1)CC23OC4C5C=C(CC6(C(=O)C(=CC6C5(O2)C(CC4(O3)C(=C)C)C)C)O)COC(=O)Cc7ccc(c(c7)OC)O
Canonical_SMILES	COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
InChI	1/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3
InChI_3D	1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
AuxInfo	1/0/N:18,32,31,33,34,1,2,3,4,5,6,7,13,14,8,35,22,21,36,37,19,15,25,9,10,16,24,11,12,23,20,17,26,27,28,30,29,43,39,38,44,45,46,40,41,42/E:(7,8)(9,10)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;d13;d14;s15;;d18;;s16;;s13;s14;s22;s24;s17s21s23;s19s22s26;s23s24s25;;s15;s19;s25;;s10s20;s9s30;s16;d17;d20;s26s30;s28s30;s29s30;s11;s27;s12s34;s20s37;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s18;s18;s21;s21;s22;s22;s23;s24;s25;s26;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3912,8.8708,0;1.1438,9.8397,0;-.2888,8.4367,0;0,2.0104,0;.6798,8.1679,0;.1752,10.1085,0;-.546,9.4084,0;-3.9053,7.1545,0;-1.9266,4.5836,0;-3.3924,8.0129,0;-1.2686,5.3366,0;-2.4174,7.7904,0;-6.7077,3.9897,0;-6.0386,3.2465,0;1.3717,5.5064,0;-1.4472,6.3206,0;-4.9146,4.4194,0;-3.2473,6.4014,0;-2.9256,4.6284,0;-4.5079,5.3329,0;-3.3323,3.7149,0;-2.3278,6.7944,0;-4.3268,3.6104,0;-3.5134,5.4374,0;-1.75,3.0104,0;-3.7854,8.9325,0;-6.3476,2.2955,0;-4.4381,6.3305,0;-1.7598,10.644,0;1.1201,6.4742,0;0,3.0104,0;-.3047,5.0706,0;-1.6644,8.4484,0;2.3356,5.2403,0;-2.7445,2.9059,0;-4.5347,2.6322,0;-3.1066,6.351,0;-.0721,11.0775,0;-2.3727,5.7954,0;-1.5096,9.6759,0;.6593,4.8046,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.873,8.737,0;1.501,10.1896,0;-.6445,8.0853,0;-4.4032,7.1097,0;-1.7301,4.1238,0;-7.1968,3.8857,0;-6.5532,4.4652,0;-.9477,6.2981,0;-1.3142,6.8026,0;-5.3291,4.699,0;-5.2619,4.0597,0;-3.1361,6.8889,0;-3.4228,4.5762,0;-4.993,5.4539,0;-2.835,3.7672,0;-3.3256,9.129,0;-4.2452,8.7359,0;-3.9819,9.3922,0;-5.8721,2.1409,0;-6.8231,2.45,0;-6.5021,1.8199,0;-3.9393,6.2956,0;-4.9369,6.3654,0;-4.4032,6.8293,0;-1.2757,10.7691,0;-2.2439,10.519,0;-1.8848,11.1281,0;.6362,6.3484,0;1.604,6.6,0;0,3.5104,0;.5,3.0104,0;-.1717,5.5526,0;-.4377,4.5886,0;.2856,11.4268,0;-1.9513,5.5263,0;
Duplicates	DB06515
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06515.sdf