CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105379 (5579)

Formula C₁₅H₁₆N₂O₃

MW 272.3

InChIKey GUPOEKUZAMFAPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.30148

PSA 73.56

MR 75.4398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.56407

PM7_Total_Energy_ev -3315.53491

PM7_Electronic_Energy_ev -23810.53014

PM7_Dipole_Debye 4.02616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.672

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 282.37

PM7_COSMO_Volue_cubic_ang 321.74

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.672

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 3.107073074316693

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxoazetidin-1-yl)chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CC3

Canonical_SMILES O[C@H]1[C@H](N2CCC2=O)c2cc(ccc2OC1(C)C)C#N

InChI 1/C15H16N2O3/c1-15(2)14(19)13(17-6-5-12(17)18)10-7-9(8-16)3-4-11(10)20-15/h3-4,7,13-14,19H,5-6H2,1-2H3

InChI_3D 1S/C15H16N2O3/c1-15(2)14(19)13(17-6-5-12(17)18)10-7-9(8-16)3-4-11(10)20-15/h3-4,7,13-14,19H,5-6H2,1-2H3/t13-,14+/m1/s1

AuxInfo 1/0/N:14,15,2,3,9,10,4,1,5,6,7,8,11,12,13,16,17,18,20,19/E:(1,2)/rA:36cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s6;s11;s12;s13;s13;t1;s8s10s11;d8;s7s13;s12;s2;s3;s4;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s20;/rC:1.955,5.6814,0;3.5303,4.9477,0;4.1105,4.1261,0;2.1062,3.9547,0;2.5282,4.8619,0;2.675,3.1321,0;3.6784,3.2166,0;.0051,.9999,0;;.9999,-.0051,0;2.2487,2.2259,0;2.821,1.3982,0;3.8244,1.4827,0;5.5127,1.022,0;3.6651,-.26,0;1.3818,6.5008,0;1.005,.9948,0;-.6984,1.7106,0;4.2557,2.395,0;3.0758,.4312,0;3.7411,5.401,0;4.6087,4.1689,0;1.608,3.9123,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;1.8404,2.5144,0;2.3668,1.1892,0;5.6443,1.5044,0;5.3811,.5397,0;5.9951,.8904,0;4.163,-.3055,0;3.6196,-.7579,0;3.1672,-.2145,0;2.7208,.0791,0;

Duplicates CHEMBL105379

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.sdf

Formula	C₁₅H₁₆N₂O₃
MW	272.3
InChIKey	GUPOEKUZAMFAPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.30148
PSA	73.56
MR	75.4398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.56407
PM7_Total_Energy_ev	-3315.53491
PM7_Electronic_Energy_ev	-23810.53014
PM7_Dipole_Debye	4.02616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.672
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	282.37
PM7_COSMO_Volue_cubic_ang	321.74
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.672
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	3.107073074316693
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxoazetidin-1-yl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CC3
Canonical_SMILES	O[C@H]1[C@H](N2CCC2=O)c2cc(ccc2OC1(C)C)C#N
InChI	1/C15H16N2O3/c1-15(2)14(19)13(17-6-5-12(17)18)10-7-9(8-16)3-4-11(10)20-15/h3-4,7,13-14,19H,5-6H2,1-2H3
InChI_3D	1S/C15H16N2O3/c1-15(2)14(19)13(17-6-5-12(17)18)10-7-9(8-16)3-4-11(10)20-15/h3-4,7,13-14,19H,5-6H2,1-2H3/t13-,14+/m1/s1
AuxInfo	1/0/N:14,15,2,3,9,10,4,1,5,6,7,8,11,12,13,16,17,18,20,19/E:(1,2)/rA:36cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s6;s11;s12;s13;s13;t1;s8s10s11;d8;s7s13;s12;s2;s3;s4;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s20;/rC:1.955,5.6814,0;3.5303,4.9477,0;4.1105,4.1261,0;2.1062,3.9547,0;2.5282,4.8619,0;2.675,3.1321,0;3.6784,3.2166,0;.0051,.9999,0;;.9999,-.0051,0;2.2487,2.2259,0;2.821,1.3982,0;3.8244,1.4827,0;5.5127,1.022,0;3.6651,-.26,0;1.3818,6.5008,0;1.005,.9948,0;-.6984,1.7106,0;4.2557,2.395,0;3.0758,.4312,0;3.7411,5.401,0;4.6087,4.1689,0;1.608,3.9123,0;-.0026,-.5,0;-.5,.0026,0;1.4999,-.0077,0;.9973,-.5051,0;1.8404,2.5144,0;2.3668,1.1892,0;5.6443,1.5044,0;5.3811,.5397,0;5.9951,.8904,0;4.163,-.3055,0;3.6196,-.7579,0;3.1672,-.2145,0;2.7208,.0791,0;
Duplicates	CHEMBL105379
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105379.sdf