CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06261_p7 (5760)

Formula C₁₁H₂₂NO₃

MW 216.3

InChIKey RYQOILLJDKPETL-ZZBSMJTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 0.7011

PSA 71.01

MR 60.4411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.91777

PM7_Total_Energy_ev -2714.35855

PM7_Electronic_Energy_ev -16000.90726

PM7_Dipole_Debye 29.11126

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -4.478

PM7_COSMO_Area_square_ang 290.68

PM7_COSMO_Volue_cubic_ang 289.91

PM7_Electron_Affinity_ev 4.478

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -8.5835

PM7_Electronigativity_ev 8.5835

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 8.97289882474729

OPENEYE_Name (5-hexoxy-2,5-dioxo-pentyl)ammonium

SMILES C(=O)(CCC(=O)OCCCCCC)C[NH3+]

Canonical_SMILES CCCCCCOC(=O)CCC(=O)C[NH3+]

InChI 1/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3/p+1/fC11H22NO3/h12H/q+1

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

AuxInfo 1/1/N:3,7,8,9,10,4,6,11,5,1,2,12,13,14,15/F:m/rA:37nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;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;-.067,1.116,0;-.933,.616,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;

Duplicates DB06261_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.sdf

Formula	C₁₁H₂₂NO₃
MW	216.3
InChIKey	RYQOILLJDKPETL-ZZBSMJTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	0.7011
PSA	71.01
MR	60.4411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.91777
PM7_Total_Energy_ev	-2714.35855
PM7_Electronic_Energy_ev	-16000.90726
PM7_Dipole_Debye	29.11126
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-4.478
PM7_COSMO_Area_square_ang	290.68
PM7_COSMO_Volue_cubic_ang	289.91
PM7_Electron_Affinity_ev	4.478
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-8.5835
PM7_Electronigativity_ev	8.5835
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	8.97289882474729
OPENEYE_Name	(5-hexoxy-2,5-dioxo-pentyl)ammonium
SMILES	C(=O)(CCC(=O)OCCCCCC)C[NH3+]
Canonical_SMILES	CCCCCCOC(=O)CCC(=O)C[NH3+]
InChI	1/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3/p+1/fC11H22NO3/h12H/q+1
InChI_3D	1S/C11H21NO3/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12/h2-9,12H2,1H3/p+1
AuxInfo	1/1/N:3,7,8,9,10,4,6,11,5,1,2,12,13,14,15/F:m/rA:37nCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;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;-.067,1.116,0;-.933,.616,0;-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;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;
Duplicates	DB06261_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06261_p7.sdf