CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09049_p0 (8692)

Formula C₃₄H₅₃NO₁₁

MW 651.79

InChIKey XNKCCCKFOQNXKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 26

Unbranched_Chain 23

Chiral_Centers 5

ONatoms 12

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.98

logP 1.8014

PSA 126.77

MR 172.708

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.1048

PM7_Total_Energy_ev -8322.06623

PM7_Electronic_Energy_ev -101216.77215

PM7_Dipole_Debye 3.44702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.189

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 566.16

PM7_COSMO_Volue_cubic_ang 830.14

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 8.189

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -3.8625

PM7_Electronigativity_ev 3.8625

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 1.7241310817057667

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},9-diol

SMILES c1cc(c2c3c1CC4C5(C3(CCN4CC=C)C(O2)C(CC5)OCCOCCOCCOCCOCCOCCOCCOC)O)O

Canonical_SMILES COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC=C)ccc1O)O

InChI 1/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3

InChI_3D 1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1

AuxInfo 1/0/N:7,19,8,1,2,10,11,12,20,13,22,24,26,28,30,32,34,33,31,29,27,25,23,21,9,3,6,16,14,4,5,15,17,18,35,37,38,40,42,44,46,45,43,41,39,36/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;s12;s9;;s10s15;s4s12s15;s11s14s17;;s8;;;s21;s22;;;s25;s26;;;s29;s30;;s33;s13s14s20;s5s15;s6;s18;s16s21;s19s22;s23s25;s24s26;s27s29;s28s30;s31s33;s32s34;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;-8.9896,-26.8696,0;3.5607,-3.5661,0;-1.8461,-7.1219,0;-8.3093,-24.9888,0;-2.1862,-8.0623,0;-7.9691,-24.0485,0;-2.8666,-9.943,0;-7.2888,-22.1677,0;-3.2067,-10.8834,0;-6.9486,-21.2274,0;-3.8871,-12.7641,0;-6.2683,-19.3466,0;-4.2273,-13.7044,0;-5.9281,-18.4063,0;-4.9076,-15.5852,0;-5.2478,-16.5255,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;-1.5059,-6.1815,0;-8.6495,-25.9292,0;-2.5264,-9.0026,0;-7.629,-23.1081,0;-3.5469,-11.8237,0;-6.6084,-20.287,0;-4.5674,-14.6448,0;-5.5879,-17.4659,0;1.3024,-.2807,0;.0093,.4999,0;5.5511,-4.4541,0;4.7964,-4.8788,0;4.8154,-3.1469,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-9.4598,-26.6995,0;-8.5195,-27.0396,0;-9.1597,-27.3397,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.3162,-6.9518,0;-1.3759,-7.292,0;-8.7795,-24.8187,0;-7.8391,-25.1589,0;-1.7161,-8.2323,0;-2.6564,-7.8922,0;-7.4989,-24.2185,0;-8.4393,-23.8784,0;-2.3964,-10.1131,0;-3.3368,-9.7729,0;-7.759,-21.9976,0;-6.8186,-22.3378,0;-3.6769,-10.7133,0;-2.7366,-11.0534,0;-6.4784,-21.3974,0;-7.4188,-21.0573,0;-3.4169,-12.9342,0;-4.3573,-12.594,0;-6.7385,-19.1765,0;-5.7981,-19.5167,0;-4.6974,-13.5344,0;-3.7571,-13.8745,0;-5.4579,-18.5764,0;-6.3983,-18.2362,0;-4.4374,-15.7553,0;-5.3778,-15.4151,0;-5.7179,-16.3555,0;-4.7776,-16.6956,0;-2.1784,-.2165,0;.4035,-2.2792,0;

Duplicates DB09049_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.sdf

Formula	C₃₄H₅₃NO₁₁
MW	651.79
InChIKey	XNKCCCKFOQNXKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	26
Unbranched_Chain	23
Chiral_Centers	5
ONatoms	12
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.98
logP	1.8014
PSA	126.77
MR	172.708
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.1048
PM7_Total_Energy_ev	-8322.06623
PM7_Electronic_Energy_ev	-101216.77215
PM7_Dipole_Debye	3.44702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.189
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	566.16
PM7_COSMO_Volue_cubic_ang	830.14
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	8.189
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-3.8625
PM7_Electronigativity_ev	3.8625
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	1.7241310817057667
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},9-diol
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4CC=C)C(O2)C(CC5)OCCOCCOCCOCCOCCOCCOCCOC)O)O
Canonical_SMILES	COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC=C)ccc1O)O
InChI	1/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3
InChI_3D	1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1
AuxInfo	1/0/N:7,19,8,1,2,10,11,12,20,13,22,24,26,28,30,32,34,33,31,29,27,25,23,21,9,3,6,16,14,4,5,15,17,18,35,37,38,40,42,44,46,45,43,41,39,36/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;s12;s9;;s10s15;s4s12s15;s11s14s17;;s8;;;s21;s22;;;s25;s26;;;s29;s30;;s33;s13s14s20;s5s15;s6;s18;s16s21;s19s22;s23s25;s24s26;s27s29;s28s30;s31s33;s32s34;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;-8.9896,-26.8696,0;3.5607,-3.5661,0;-1.8461,-7.1219,0;-8.3093,-24.9888,0;-2.1862,-8.0623,0;-7.9691,-24.0485,0;-2.8666,-9.943,0;-7.2888,-22.1677,0;-3.2067,-10.8834,0;-6.9486,-21.2274,0;-3.8871,-12.7641,0;-6.2683,-19.3466,0;-4.2273,-13.7044,0;-5.9281,-18.4063,0;-4.9076,-15.5852,0;-5.2478,-16.5255,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;-1.5059,-6.1815,0;-8.6495,-25.9292,0;-2.5264,-9.0026,0;-7.629,-23.1081,0;-3.5469,-11.8237,0;-6.6084,-20.287,0;-4.5674,-14.6448,0;-5.5879,-17.4659,0;1.3024,-.2807,0;.0093,.4999,0;5.5511,-4.4541,0;4.7964,-4.8788,0;4.8154,-3.1469,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;-9.4598,-26.6995,0;-8.5195,-27.0396,0;-9.1597,-27.3397,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.3162,-6.9518,0;-1.3759,-7.292,0;-8.7795,-24.8187,0;-7.8391,-25.1589,0;-1.7161,-8.2323,0;-2.6564,-7.8922,0;-7.4989,-24.2185,0;-8.4393,-23.8784,0;-2.3964,-10.1131,0;-3.3368,-9.7729,0;-7.759,-21.9976,0;-6.8186,-22.3378,0;-3.6769,-10.7133,0;-2.7366,-11.0534,0;-6.4784,-21.3974,0;-7.4188,-21.0573,0;-3.4169,-12.9342,0;-4.3573,-12.594,0;-6.7385,-19.1765,0;-5.7981,-19.5167,0;-4.6974,-13.5344,0;-3.7571,-13.8745,0;-5.4579,-18.5764,0;-6.3983,-18.2362,0;-4.4374,-15.7553,0;-5.3778,-15.4151,0;-5.7179,-16.3555,0;-4.7776,-16.6956,0;-2.1784,-.2165,0;.4035,-2.2792,0;
Duplicates	DB09049_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09049_p0.sdf