CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12449_s0 (10209)

Formula C₉H₁₈NO₂

MW 172.25

InChIKey UQXRRACBPNLEMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.3274

PSA 43.7

MR 52.0413

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.73702

PM7_Total_Energy_ev -2123.35916

PM7_Electronic_Energy_ev -13249.46976

PM7_Dipole_Debye 8.20634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.761

PM7_LUMO_Energy_ev 6.12

PM7_COSMO_Area_square_ang 206.39

PM7_COSMO_Volue_cubic_ang 235.44

PM7_Electron_Affinity_ev -6.12

PM7_Ionization_Energy_ev 0.761

PM7_Energy_Gap_ev 6.881

PM7_Global_Hardness_ev 3.4405

PM7_Global_Softness_ev 0.29065542799011773

PM7_Chemical_Potential_ev 2.6795

PM7_Electronigativity_ev -2.6795

PM7_Back_Donation_Energy_ev -0.860125

PM7_Electrophilicity_ev 1.0434123310565324

OPENEYE_Name 2,2,6,6-tetramethyl-1-oxido-piperidin-4-ol

SMILES C1C(CC(N(C1(C)C)[O-])(C)C)O

Canonical_SMILES OC1CC(C)(C)N(C(C1)(C)C)O

InChI 1/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3/q-1

InChI_3D 1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10,12,11/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:30nCCCCCCCCCNO-OHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s10;s3;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;0,3.0104,0;1.1236,-1.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.9521,-1.8113,0;

Duplicates DB12449_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.sdf

Formula	C₉H₁₈NO₂
MW	172.25
InChIKey	UQXRRACBPNLEMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.3274
PSA	43.7
MR	52.0413
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.73702
PM7_Total_Energy_ev	-2123.35916
PM7_Electronic_Energy_ev	-13249.46976
PM7_Dipole_Debye	8.20634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.761
PM7_LUMO_Energy_ev	6.12
PM7_COSMO_Area_square_ang	206.39
PM7_COSMO_Volue_cubic_ang	235.44
PM7_Electron_Affinity_ev	-6.12
PM7_Ionization_Energy_ev	0.761
PM7_Energy_Gap_ev	6.881
PM7_Global_Hardness_ev	3.4405
PM7_Global_Softness_ev	0.29065542799011773
PM7_Chemical_Potential_ev	2.6795
PM7_Electronigativity_ev	-2.6795
PM7_Back_Donation_Energy_ev	-0.860125
PM7_Electrophilicity_ev	1.0434123310565324
OPENEYE_Name	2,2,6,6-tetramethyl-1-oxido-piperidin-4-ol
SMILES	C1C(CC(N(C1(C)C)[O-])(C)C)O
Canonical_SMILES	OC1CC(C)(C)N(C(C1)(C)C)O
InChI	1/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3/q-1
InChI_3D	1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10,12,11/E:(1,2,3,4)(5,6)(8,9)/CRV:12-1/rA:30nCCCCCCCCCNO-OHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s5;s5;s4s5;s10;s3;s1;s1;s2;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;0,3.0104,0;1.1236,-1.3417,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;.9521,-1.8113,0;
Duplicates	DB12449_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12449_s0.sdf