CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104275 (4427)

Formula C₁₄H₁₆N₂O₂

MW 244.29

InChIKey SWHCVIFKLHVGSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.1538

PSA 42.43

MR 72.483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.79993

PM7_Total_Energy_ev -2898.37087

PM7_Electronic_Energy_ev -20169.73415

PM7_Dipole_Debye 6.44535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 265.2

PM7_COSMO_Volue_cubic_ang 293.09

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.557508789178882

OPENEYE_Name 1-(2,2-dimethylpyrano[3,2-c]pyridin-4-yl)pyrrolidin-2-one

SMILES c1cncc2c1OC(C=C2N3C(=O)CCC3)(C)C

Canonical_SMILES O=C1CCCN1C1=CC(C)(C)Oc2c1cncc2

InChI 1/C14H16N2O2/c1-14(2)8-11(16-7-3-4-13(16)17)10-9-15-6-5-12(10)18-14/h5-6,8-9H,3-4,7H2,1-2H3

InChI_3D 1S/C14H16N2O2/c1-14(2)8-11(16-7-3-4-13(16)17)10-9-15-6-5-12(10)18-14/h5-6,8-9H,3-4,7H2,1-2H3

AuxInfo 1/0/N:13,14,10,9,1,2,11,6,3,4,7,5,8,12,15,16,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;s4d6;;s8;s9;s10;s6;s12;s12;s2d3;s7s8s11;d8;s5s12;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;;-.871,-.5012,0;-.063,-2.8408,0;-.3681,-3.7931,0;-1.3696,-3.7945,0;-1.6828,-2.8432,0;-.0013,1.0056,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;-.8711,-2.2512,0;.8878,-2.5308,0;-.8736,1.51,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;.433,-.25,0;-.4192,-4.2905,0;.1213,-3.8955,0;-1.8583,-3.9,0;-1.3162,-4.2917,0;-1.9339,-2.4108,0;-2.1389,-3.048,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;

Duplicates CHEMBL104275

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.sdf

Formula	C₁₄H₁₆N₂O₂
MW	244.29
InChIKey	SWHCVIFKLHVGSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.1538
PSA	42.43
MR	72.483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.79993
PM7_Total_Energy_ev	-2898.37087
PM7_Electronic_Energy_ev	-20169.73415
PM7_Dipole_Debye	6.44535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	265.2
PM7_COSMO_Volue_cubic_ang	293.09
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.557508789178882
OPENEYE_Name	1-(2,2-dimethylpyrano[3,2-c]pyridin-4-yl)pyrrolidin-2-one
SMILES	c1cncc2c1OC(C=C2N3C(=O)CCC3)(C)C
Canonical_SMILES	O=C1CCCN1C1=CC(C)(C)Oc2c1cncc2
InChI	1/C14H16N2O2/c1-14(2)8-11(16-7-3-4-13(16)17)10-9-15-6-5-12(10)18-14/h5-6,8-9H,3-4,7H2,1-2H3
InChI_3D	1S/C14H16N2O2/c1-14(2)8-11(16-7-3-4-13(16)17)10-9-15-6-5-12(10)18-14/h5-6,8-9H,3-4,7H2,1-2H3
AuxInfo	1/0/N:13,14,10,9,1,2,11,6,3,4,7,5,8,12,15,16,17,18/E:(1,2)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;;s4d6;;s8;s9;s10;s6;s12;s12;s2d3;s7s8s11;d8;s5s12;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;/rC:-2.6069,1.5112,0;-3.4748,1.0033,0;-2.6069,-.5,0;-1.7377,-.0023,0;-1.739,1.0033,0;;-.871,-.5012,0;-.063,-2.8408,0;-.3681,-3.7931,0;-1.3696,-3.7945,0;-1.6828,-2.8432,0;-.0013,1.0056,0;.5973,2.6501,0;1.7223,.7028,0;-3.4748,-.0023,0;-.8711,-2.2512,0;.8878,-2.5308,0;-.8736,1.51,0;-2.6069,2.0112,0;-3.9085,1.252,0;-2.6071,-1,0;.433,-.25,0;-.4192,-4.2905,0;.1213,-3.8955,0;-1.8583,-3.9,0;-1.3162,-4.2917,0;-1.9339,-2.4108,0;-2.1389,-3.048,0;.1274,2.8211,0;1.0671,2.479,0;.7683,3.1199,0;1.8088,1.1953,0;1.6358,.2104,0;2.2148,.6163,0;
Duplicates	CHEMBL104275
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104275.sdf