CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06261_p0 (5759)

Formula C₁₁H₂₁NO₃

MW 215.29

InChIKey RYQOILLJDKPETL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.1182

PSA 69.39

MR 59.1834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.59673

PM7_Total_Energy_ev -2707.78367

PM7_Electronic_Energy_ev -15752.09121

PM7_Dipole_Debye 2.63397

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 288.12

PM7_COSMO_Volue_cubic_ang 288.2

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 2.355982461766157

OPENEYE_Name hexyl 5-amino-4-oxo-pentanoate

SMILES C(=O)(CCC(=O)OCCCCCC)CN

Canonical_SMILES CCCCCCOC(=O)CCC(=O)CN

InChI 1/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3

InChI_3D 1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3

AuxInfo 1/0/N:3,7,8,9,10,4,6,11,5,1,2,12,13,14,15/rA:36nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s7;s8;s9;s10;s5;d1;d2;s2s11;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1.5,-2.5981,0;-4,-8.6603,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,-7.7942,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.5,1.7321,0;-.75,2.1651,0;

Duplicates DB06261_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.sdf

Formula	C₁₁H₂₁NO₃
MW	215.29
InChIKey	RYQOILLJDKPETL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.1182
PSA	69.39
MR	59.1834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.59673
PM7_Total_Energy_ev	-2707.78367
PM7_Electronic_Energy_ev	-15752.09121
PM7_Dipole_Debye	2.63397
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	288.12
PM7_COSMO_Volue_cubic_ang	288.2
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	2.355982461766157
OPENEYE_Name	hexyl 5-amino-4-oxo-pentanoate
SMILES	C(=O)(CCC(=O)OCCCCCC)CN
Canonical_SMILES	CCCCCCOC(=O)CCC(=O)CN
InChI	1/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3
InChI_3D	1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3
AuxInfo	1/0/N:3,7,8,9,10,4,6,11,5,1,2,12,13,14,15/rA:36nCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s7;s8;s9;s10;s5;d1;d2;s2s11;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-1.5,-2.5981,0;-4,-8.6603,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-3.5,-7.7942,0;-3,-6.9282,0;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,1.7321,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-3.433,-6.6782,0;-2.567,-7.1782,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.5,1.7321,0;-.75,2.1651,0;
Duplicates	DB06261_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p0.sdf