CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194119_p7 (2536693)

Formula C₁₃H₁₈NO₂

MW 220.29

InChIKey DWBOJGBMIFKHIF-LJNFTWICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.6606

PSA 30.74

MR 66.4117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.64901

PM7_Total_Energy_ev -2608.83257

PM7_Electronic_Energy_ev -17850.70245

PM7_Dipole_Debye 8.1958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.858

PM7_LUMO_Energy_ev -4.935

PM7_COSMO_Area_square_ang 248.63

PM7_COSMO_Volue_cubic_ang 278.59

PM7_Electron_Affinity_ev 4.935

PM7_Ionization_Energy_ev 13.858

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -9.3965

PM7_Electronigativity_ev 9.3965

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 9.895126330830438

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

SMILES C1=CC2CC3(C1=CC(=O)O3)C[NH+]2CC(C)C

Canonical_SMILES CC(C[N@H+]1C[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/p+1/fC13H18NO2/h14H/q+1

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/p+1/t11-,13-/m1/s1

AuxInfo 1/1/N:10,11,1,3,2,6,12,7,13,4,8,5,9,14,15,16/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s14;/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;-4.2924,3.5966,0;-5.1671,2.4854,0;-3.1811,2.7219,0;-4.1741,2.6037,0;-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;-3.7959,3.6558,0;-4.7889,3.5375,0;-4.3515,4.0931,0;-5.1079,1.9889,0;-5.2262,2.9819,0;-5.6636,2.4262,0;-3.2403,3.2184,0;-3.122,2.2254,0;-4.115,2.1072,0;-1.5633,3.4143,0;

Duplicates CHEMBL5194119_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.sdf

Formula	C₁₃H₁₈NO₂
MW	220.29
InChIKey	DWBOJGBMIFKHIF-LJNFTWICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.6606
PSA	30.74
MR	66.4117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.64901
PM7_Total_Energy_ev	-2608.83257
PM7_Electronic_Energy_ev	-17850.70245
PM7_Dipole_Debye	8.1958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.858
PM7_LUMO_Energy_ev	-4.935
PM7_COSMO_Area_square_ang	248.63
PM7_COSMO_Volue_cubic_ang	278.59
PM7_Electron_Affinity_ev	4.935
PM7_Ionization_Energy_ev	13.858
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-9.3965
PM7_Electronigativity_ev	9.3965
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	9.895126330830438
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-isobutyl-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	C1=CC2CC3(C1=CC(=O)O3)C[NH+]2CC(C)C
Canonical_SMILES	CC(C[N@H+]1C[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/p+1/fC13H18NO2/h14H/q+1
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/p+1/t11-,13-/m1/s1
AuxInfo	1/1/N:10,11,1,3,2,6,12,7,13,4,8,5,9,14,15,16/E:(1,2)/F:m/E:m/rA:34cCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/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;s14;/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;-4.2924,3.5966,0;-5.1671,2.4854,0;-3.1811,2.7219,0;-4.1741,2.6037,0;-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;-3.7959,3.6558,0;-4.7889,3.5375,0;-4.3515,4.0931,0;-5.1079,1.9889,0;-5.2262,2.9819,0;-5.6636,2.4262,0;-3.2403,3.2184,0;-3.122,2.2254,0;-4.115,2.1072,0;-1.5633,3.4143,0;
Duplicates	CHEMBL5194119_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194119_p7.sdf