CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00868 (998)

Formula C₃₀H₅₃NO₁₁

MW 603.75

InChIKey MAFMQEKGGFWBAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 95

Rotat_Bonds 33

Unbranched_Chain 29

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.52

logP 2.9076

PSA 121.4

MR 157.739

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.6794

PM7_Total_Energy_ev -7831.93839

PM7_Electronic_Energy_ev -83198.38569

PM7_Dipole_Debye 4.83074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.968

PM7_LUMO_Energy_ev 0.401

PM7_COSMO_Area_square_ang 627.64

PM7_COSMO_Volue_cubic_ang 810.08

PM7_Electron_Affinity_ev -0.401

PM7_Ionization_Energy_ev 7.968

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -3.7835

PM7_Electronigativity_ev 3.7835

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 1.7104638845740232

OPENEYE_Name 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate

SMILES c1cc(ccc1C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NCCCC

Canonical_SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(cc1)NCCCC

InChI 1/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

InChI_3D 1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,1,2,3,4,12,14,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,13,5,6,7,31,32,34,36,38,40,42,41,39,37,35,33/E:(5,6)(7,8)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s11;;;s13;s14;;;s17;s18;;;s21;s22;;;s25;s26;;s29;s6s12;d7;s7s13;s9s14;s15s17;s16s18;s19s21;s20s22;s23s25;s24s26;s27s29;s28s30;s1;s2;s3;s4;s8;s8;s8;s9;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;.866,-29.5,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-2.5,0;.866,-27.5,0;.866,-3.5,0;.866,-26.5,0;.866,-5.5,0;.866,-24.5,0;.866,-6.5,0;.866,-23.5,0;.866,-8.5,0;.866,-21.5,0;.866,-9.5,0;.866,-20.5,0;.866,-11.5,0;.866,-18.5,0;.866,-12.5,0;.866,-17.5,0;.866,-14.5,0;.866,-15.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;.866,-28.5,0;.866,-4.5,0;.866,-25.5,0;.866,-7.5,0;.866,-22.5,0;.866,-10.5,0;.866,-19.5,0;.866,-13.5,0;.866,-16.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;.366,-29.5,0;1.366,-29.5,0;.866,-30,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.366,-27.5,0;.366,-27.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-26.5,0;1.366,-26.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-24.5,0;.366,-24.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-23.5,0;1.366,-23.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-21.5,0;.366,-21.5,0;1.366,-9.5,0;.366,-9.5,0;.366,-20.5,0;1.366,-20.5,0;.366,-11.5,0;1.366,-11.5,0;1.366,-18.5,0;.366,-18.5,0;1.366,-12.5,0;.366,-12.5,0;.366,-17.5,0;1.366,-17.5,0;.366,-14.5,0;1.366,-14.5,0;1.366,-15.5,0;.366,-15.5,0;-.433,3.2604,0;

Duplicates DB00868

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.sdf

Formula	C₃₀H₅₃NO₁₁
MW	603.75
InChIKey	MAFMQEKGGFWBAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	95
Rotat_Bonds	33
Unbranched_Chain	29
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.52
logP	2.9076
PSA	121.4
MR	157.739
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.6794
PM7_Total_Energy_ev	-7831.93839
PM7_Electronic_Energy_ev	-83198.38569
PM7_Dipole_Debye	4.83074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.968
PM7_LUMO_Energy_ev	0.401
PM7_COSMO_Area_square_ang	627.64
PM7_COSMO_Volue_cubic_ang	810.08
PM7_Electron_Affinity_ev	-0.401
PM7_Ionization_Energy_ev	7.968
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-3.7835
PM7_Electronigativity_ev	3.7835
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	1.7104638845740232
OPENEYE_Name	2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
SMILES	c1cc(ccc1C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NCCCC
Canonical_SMILES	COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(cc1)NCCCC
InChI	1/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
InChI_3D	1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,1,2,3,4,12,14,16,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,13,5,6,7,31,32,34,36,38,40,42,41,39,37,35,33/E:(5,6)(7,8)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s10;s11;;;s13;s14;;;s17;s18;;;s21;s22;;;s25;s26;;s29;s6s12;d7;s7s13;s9s14;s15s17;s16s18;s19s21;s20s22;s23s25;s24s26;s27s29;s28s30;s1;s2;s3;s4;s8;s8;s8;s9;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;3.4641,5.0104,0;.866,-29.5,0;2.5981,4.5104,0;1.7321,4.0104,0;.866,3.5104,0;.866,-2.5,0;.866,-27.5,0;.866,-3.5,0;.866,-26.5,0;.866,-5.5,0;.866,-24.5,0;.866,-6.5,0;.866,-23.5,0;.866,-8.5,0;.866,-21.5,0;.866,-9.5,0;.866,-20.5,0;.866,-11.5,0;.866,-18.5,0;.866,-12.5,0;.866,-17.5,0;.866,-14.5,0;.866,-15.5,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;.866,-28.5,0;.866,-4.5,0;.866,-25.5,0;.866,-7.5,0;.866,-22.5,0;.866,-10.5,0;.866,-19.5,0;.866,-13.5,0;.866,-16.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,4.5774,0;3.2141,5.4434,0;3.8971,5.2604,0;.366,-29.5,0;1.366,-29.5,0;.866,-30,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;.616,3.9434,0;1.116,3.0774,0;.366,-2.5,0;1.366,-2.5,0;1.366,-27.5,0;.366,-27.5,0;1.366,-3.5,0;.366,-3.5,0;.366,-26.5,0;1.366,-26.5,0;.366,-5.5,0;1.366,-5.5,0;1.366,-24.5,0;.366,-24.5,0;1.366,-6.5,0;.366,-6.5,0;.366,-23.5,0;1.366,-23.5,0;.366,-8.5,0;1.366,-8.5,0;1.366,-21.5,0;.366,-21.5,0;1.366,-9.5,0;.366,-9.5,0;.366,-20.5,0;1.366,-20.5,0;.366,-11.5,0;1.366,-11.5,0;1.366,-18.5,0;.366,-18.5,0;1.366,-12.5,0;.366,-12.5,0;.366,-17.5,0;1.366,-17.5,0;.366,-14.5,0;1.366,-14.5,0;1.366,-15.5,0;.366,-15.5,0;-.433,3.2604,0;
Duplicates	DB00868
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00868.sdf