CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08227_t1 (7797)

Formula C₁₃H₂₁N₂O₃

MW 253.32

InChIKey RILTZKJJLIAMOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.4205

PSA 68.86

MR 73.6985

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.11609

PM7_Total_Energy_ev -3135.87438

PM7_Electronic_Energy_ev -22967.25683

PM7_Dipole_Debye 9.03586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.177

PM7_LUMO_Energy_ev 3.624

PM7_COSMO_Area_square_ang 265.89

PM7_COSMO_Volue_cubic_ang 316.19

PM7_Electron_Affinity_ev -3.624

PM7_Ionization_Energy_ev 1.177

PM7_Energy_Gap_ev 4.801

PM7_Global_Hardness_ev 2.4005

PM7_Global_Softness_ev 0.41657987919183503

PM7_Chemical_Potential_ev 1.2235

PM7_Electronigativity_ev -1.2235

PM7_Back_Donation_Energy_ev -0.600125

PM7_Electrophilicity_ev 0.3118000937304728

OPENEYE_Name 1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)pyrrole-2,5-diol

SMILES c1(ccc(n1C2CC(N(C(C2)(C)C)[O-])(C)C)O)O

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)n1c(O)ccc1O

InChI 1/C13H21N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,16-17H,7-8H2,1-4H3/q-1

InChI_3D 1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,16-18H,7-8H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,3,4,5,6,7,1,2,8,9,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:18-1/rA:39nCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5s6;s5;s6;s8;s8;s9;s9;s1s2s7;s8s9;s1;s2;s15;s3;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;/rC:.8825,-2.3126,0;2.1259,-1.2745,0;1.7278,-2.8468,0;2.4966,-2.205,0;-.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;1.1236,-1.3417,0;0,2.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;0,3.0104,0;1.7607,-3.3457,0;2.9812,-2.3277,0;-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;-.1161,-3.1802,0;3.1588,-.4479,0;

Duplicates DB08227_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.sdf

Formula	C₁₃H₂₁N₂O₃
MW	253.32
InChIKey	RILTZKJJLIAMOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.4205
PSA	68.86
MR	73.6985
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.11609
PM7_Total_Energy_ev	-3135.87438
PM7_Electronic_Energy_ev	-22967.25683
PM7_Dipole_Debye	9.03586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.177
PM7_LUMO_Energy_ev	3.624
PM7_COSMO_Area_square_ang	265.89
PM7_COSMO_Volue_cubic_ang	316.19
PM7_Electron_Affinity_ev	-3.624
PM7_Ionization_Energy_ev	1.177
PM7_Energy_Gap_ev	4.801
PM7_Global_Hardness_ev	2.4005
PM7_Global_Softness_ev	0.41657987919183503
PM7_Chemical_Potential_ev	1.2235
PM7_Electronigativity_ev	-1.2235
PM7_Back_Donation_Energy_ev	-0.600125
PM7_Electrophilicity_ev	0.3118000937304728
OPENEYE_Name	1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)pyrrole-2,5-diol
SMILES	c1(ccc(n1C2CC(N(C(C2)(C)C)[O-])(C)C)O)O
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)n1c(O)ccc1O
InChI	1/C13H21N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,16-17H,7-8H2,1-4H3/q-1
InChI_3D	1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,16-18H,7-8H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,3,4,5,6,7,1,2,8,9,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:18-1/rA:39nCCCCCCCCCCCCCNNOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;s5s6;s5;s6;s8;s8;s9;s9;s1s2s7;s8s9;s1;s2;s15;s3;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;/rC:.8825,-2.3126,0;2.1259,-1.2745,0;1.7278,-2.8468,0;2.4966,-2.205,0;-.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;1.1236,-1.3417,0;0,2.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;0,3.0104,0;1.7607,-3.3457,0;2.9812,-2.3277,0;-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;-.1161,-3.1802,0;3.1588,-.4479,0;
Duplicates	DB08227_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08227_t1.sdf