CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194119_p0 (2536692)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey DWBOJGBMIFKHIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.4464

PSA 29.54

MR 65.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.67113

PM7_Total_Energy_ev -2601.90359

PM7_Electronic_Energy_ev -17505.10673

PM7_Dipole_Debye 5.94511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 247.17

PM7_COSMO_Volue_cubic_ang 275.48

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.254710744058728

OPENEYE_Name (1~{S},8~{S},9~{S})-9-isobutyl-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one

SMILES C1=CC2CC3(C1=CC(=O)O3)CN2CC(C)C

Canonical_SMILES CC(CN1C[C@@]23C[C@H]1C=CC3=CC(=O)O2)C

InChI 1/C13H17NO2/c1-9(2)7-14-8-13-6-11(14)4-3-10(13)5-12(15)16-13/h3-5,9,11H,6-8H2,1-2H3

InChI_3D 1S/C13H17NO2/c1-9(2)7-14-8-13-6-11(14)4-3-10(13)5-12(15)16-13/h3-5,9,11H,6-8H2,1-2H3/t11-,13-/m1/s1

AuxInfo 1/0/N:10,11,1,3,2,6,12,7,13,4,8,5,9,14,15,16/E:(1,2)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s3s6;s4s6s7;;;;s10s11s12;s7s8s12;d5;s5s9;s1;s2;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-3.6571,3.2441,0;-3.9108,4.6354,0;-2.2659,3.4977,0;-3.0883,4.0666,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-3.2459,2.9597,0;-4.0684,3.5285,0;-3.9416,2.8329,0;-4.1952,4.2242,0;-3.6263,5.0466,0;-4.322,4.9198,0;-1.9814,3.909,0;-2.5503,3.0865,0;-2.8039,4.4778,0;

Duplicates CHEMBL5194119_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	DWBOJGBMIFKHIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.4464
PSA	29.54
MR	65.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.67113
PM7_Total_Energy_ev	-2601.90359
PM7_Electronic_Energy_ev	-17505.10673
PM7_Dipole_Debye	5.94511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	247.17
PM7_COSMO_Volue_cubic_ang	275.48
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.254710744058728
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-isobutyl-2-oxa-9-azatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	C1=CC2CC3(C1=CC(=O)O3)CN2CC(C)C
Canonical_SMILES	CC(CN1C[C@@]23C[C@H]1C=CC3=CC(=O)O2)C
InChI	1/C13H17NO2/c1-9(2)7-14-8-13-6-11(14)4-3-10(13)5-12(15)16-13/h3-5,9,11H,6-8H2,1-2H3
InChI_3D	1S/C13H17NO2/c1-9(2)7-14-8-13-6-11(14)4-3-10(13)5-12(15)16-13/h3-5,9,11H,6-8H2,1-2H3/t11-,13-/m1/s1
AuxInfo	1/0/N:10,11,1,3,2,6,12,7,13,4,8,5,9,14,15,16/E:(1,2)/rA:33cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s3s6;s4s6s7;;;;s10s11s12;s7s8s12;d5;s5s9;s1;s2;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:1.0032,2.4231,0;.8171,.5938,0;.505,3.2902,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;-3.6571,3.2441,0;-3.9108,4.6354,0;-2.2659,3.4977,0;-3.0883,4.0666,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;1.5032,2.4233,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;-3.2459,2.9597,0;-4.0684,3.5285,0;-3.9416,2.8329,0;-4.1952,4.2242,0;-3.6263,5.0466,0;-4.322,4.9198,0;-1.9814,3.909,0;-2.5503,3.0865,0;-2.8039,4.4778,0;
Duplicates	CHEMBL5194119_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p0.sdf