CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06804 (6123)

Formula C₃₃H₆₀O₁₀

MW 616.83

InChIKey FBWNMEQMRUMQSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 36

Unbranched_Chain 28

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 4.4836

PSA 103.3

MR 167.917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.49596

PM7_Total_Energy_ev -7814.10313

PM7_Electronic_Energy_ev -85515.95398

PM7_Dipole_Debye 2.91736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 677.1

PM7_COSMO_Volue_cubic_ang 870.13

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.0590200445434297

OPENEYE_Name 2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

SMILES c1cc(ccc1CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

Canonical_SMILES CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI 1/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

InChI_3D 1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,14,12,10,8,1,2,3,4,16,18,20,22,24,26,28,30,32,33,31,29,27,25,23,21,19,17,5,6,34,36,38,40,42,43,41,39,37,35/E:(10,11)(12,13)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12;s13s14;;;s16;s17;;;s20;s21;;;s24;s25;;;s28;s29;;s32;s16;s6s17;s18s20;s19s21;s22s24;s23s25;s26s28;s27s29;s30s32;s31s33;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-9,0;0,-1,0;0,-8,0;0,-2,0;0,-7,0;0,-3,0;0,-6,0;0,-4,0;0,-5,0;-22.5167,16.0104,0;-.866,3.5104,0;-21.6506,15.5104,0;-1.7321,4.0104,0;-19.9186,14.5104,0;-3.4641,5.0104,0;-19.0526,14.0104,0;-4.3301,5.5104,0;-17.3205,13.0104,0;-6.0622,6.5104,0;-16.4545,12.5104,0;-6.9282,7.0104,0;-14.7224,11.5104,0;-8.6603,8.0104,0;-13.8564,11.0104,0;-9.5263,8.5104,0;-12.1244,10.0104,0;-11.2583,9.5104,0;-23.3827,16.5104,0;0,3.0104,0;-20.7846,15.0104,0;-2.5981,4.5104,0;-18.1865,13.5104,0;-5.1962,6.0104,0;-15.5885,12.0104,0;-7.7942,7.5104,0;-12.9904,10.5104,0;-10.3923,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-9,0;-.5,-9,0;0,-9.5,0;-.5,-1,0;.5,-1,0;.5,-8,0;-.5,-8,0;-.5,-2,0;.5,-2,0;.5,-7,0;-.5,-7,0;-.5,-3,0;.5,-3,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;-22.7667,15.5774,0;-22.2667,16.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-21.4006,15.9434,0;-21.9006,15.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-20.1686,14.0774,0;-19.6686,14.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-18.8026,14.4434,0;-19.3026,13.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-17.5705,12.5774,0;-17.0705,13.4434,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-16.2045,12.9434,0;-16.7045,12.0774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-14.9724,11.0774,0;-14.4724,11.9434,0;-8.4103,8.4434,0;-8.9103,7.5774,0;-13.6064,11.4434,0;-14.1064,10.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-23.8157,16.2604,0;

Duplicates DB06804

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.sdf

Formula	C₃₃H₆₀O₁₀
MW	616.83
InChIKey	FBWNMEQMRUMQSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	36
Unbranched_Chain	28
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	4.4836
PSA	103.3
MR	167.917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.49596
PM7_Total_Energy_ev	-7814.10313
PM7_Electronic_Energy_ev	-85515.95398
PM7_Dipole_Debye	2.91736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	677.1
PM7_COSMO_Volue_cubic_ang	870.13
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.0590200445434297
OPENEYE_Name	2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILES	c1cc(ccc1CCCCCCCCC)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
Canonical_SMILES	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	1/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
InChI_3D	1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,14,12,10,8,1,2,3,4,16,18,20,22,24,26,28,30,32,33,31,29,27,25,23,21,19,17,5,6,34,36,38,40,42,43,41,39,37,35/E:(10,11)(12,13)/rA:103nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s8;s9;s10;s11;s12;s13s14;;;s16;s17;;;s20;s21;;;s24;s25;;;s28;s29;;s32;s16;s6s17;s18s20;s19s21;s22s24;s23s25;s26s28;s27s29;s30s32;s31s33;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-9,0;0,-1,0;0,-8,0;0,-2,0;0,-7,0;0,-3,0;0,-6,0;0,-4,0;0,-5,0;-22.5167,16.0104,0;-.866,3.5104,0;-21.6506,15.5104,0;-1.7321,4.0104,0;-19.9186,14.5104,0;-3.4641,5.0104,0;-19.0526,14.0104,0;-4.3301,5.5104,0;-17.3205,13.0104,0;-6.0622,6.5104,0;-16.4545,12.5104,0;-6.9282,7.0104,0;-14.7224,11.5104,0;-8.6603,8.0104,0;-13.8564,11.0104,0;-9.5263,8.5104,0;-12.1244,10.0104,0;-11.2583,9.5104,0;-23.3827,16.5104,0;0,3.0104,0;-20.7846,15.0104,0;-2.5981,4.5104,0;-18.1865,13.5104,0;-5.1962,6.0104,0;-15.5885,12.0104,0;-7.7942,7.5104,0;-12.9904,10.5104,0;-10.3923,9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-9,0;-.5,-9,0;0,-9.5,0;-.5,-1,0;.5,-1,0;.5,-8,0;-.5,-8,0;-.5,-2,0;.5,-2,0;.5,-7,0;-.5,-7,0;-.5,-3,0;.5,-3,0;.5,-6,0;-.5,-6,0;-.5,-4,0;.5,-4,0;.5,-5,0;-.5,-5,0;-22.7667,15.5774,0;-22.2667,16.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-21.4006,15.9434,0;-21.9006,15.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-20.1686,14.0774,0;-19.6686,14.9434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-18.8026,14.4434,0;-19.3026,13.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-17.5705,12.5774,0;-17.0705,13.4434,0;-5.8122,6.9434,0;-6.3122,6.0774,0;-16.2045,12.9434,0;-16.7045,12.0774,0;-7.1782,6.5774,0;-6.6782,7.4434,0;-14.9724,11.0774,0;-14.4724,11.9434,0;-8.4103,8.4434,0;-8.9103,7.5774,0;-13.6064,11.4434,0;-14.1064,10.5774,0;-9.7763,8.0774,0;-9.2763,8.9434,0;-12.3744,9.5774,0;-11.8744,10.4434,0;-11.0083,9.9434,0;-11.5083,9.0774,0;-23.8157,16.2604,0;
Duplicates	DB06804
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06804.sdf