CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195800 (2538532)

Formula C₁₄H₂₀N₂O₂

MW 248.32

InChIKey DKTLLDJHABYJNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.8398

PSA 55.99

MR 67.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.88031

PM7_Total_Energy_ev -2951.28558

PM7_Electronic_Energy_ev -21784.72312

PM7_Dipole_Debye 4.86983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 270.33

PM7_COSMO_Volue_cubic_ang 315.41

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -5.155

PM7_Electronigativity_ev 5.155

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 2.6951343813387423

OPENEYE_Name (1~{R},4~{R})-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-7,7-dimethyl-norbornan-2-one

SMILES c1(nc(no1)C(C)C)C23C(=O)CC(C2(C)C)CC3

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)C(C)C)(C)C

InChI 1/C14H20N2O2/c1-8(2)11-15-12(18-16-11)14-6-5-9(7-10(14)17)13(14,3)4/h8-9H,5-7H2,1-4H3

InChI_3D 1S/C14H20N2O2/c1-8(2)11-15-12(18-16-11)14-6-5-9(7-10(14)17)13(14,3)4/h8-9H,5-7H2,1-4H3/t9-,14+/m1/s1

AuxInfo 1/0/N:12,13,10,11,5,6,4,14,7,3,2,1,9,8,15,16,17,18/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s6;s7s8;s9;s9;;;s2s12s13;d1s2;d2;d3;s1s16;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;-.2229,-1.3965,0;1.3965,-.2229,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;-.5163,-.9917,0;.0705,-1.8014,0;-.6278,-1.6899,0;1.6899,-.6278,0;1.8014,.0705,0;1.1031,.1819,0;.8802,-1.2146,0;

Duplicates CHEMBL5195800

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.sdf

Formula	C₁₄H₂₀N₂O₂
MW	248.32
InChIKey	DKTLLDJHABYJNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.8398
PSA	55.99
MR	67.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.88031
PM7_Total_Energy_ev	-2951.28558
PM7_Electronic_Energy_ev	-21784.72312
PM7_Dipole_Debye	4.86983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	270.33
PM7_COSMO_Volue_cubic_ang	315.41
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-5.155
PM7_Electronigativity_ev	5.155
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	2.6951343813387423
OPENEYE_Name	(1~{R},4~{R})-1-(3-isopropyl-1,2,4-oxadiazol-5-yl)-7,7-dimethyl-norbornan-2-one
SMILES	c1(nc(no1)C(C)C)C23C(=O)CC(C2(C)C)CC3
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)C(C)C)(C)C
InChI	1/C14H20N2O2/c1-8(2)11-15-12(18-16-11)14-6-5-9(7-10(14)17)13(14,3)4/h8-9H,5-7H2,1-4H3
InChI_3D	1S/C14H20N2O2/c1-8(2)11-15-12(18-16-11)14-6-5-9(7-10(14)17)13(14,3)4/h8-9H,5-7H2,1-4H3/t9-,14+/m1/s1
AuxInfo	1/0/N:12,13,10,11,5,6,4,14,7,3,2,1,9,8,15,16,17,18/E:(1,2)(3,4)/rA:38cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s6;s7s8;s9;s9;;;s2s12s13;d1s2;d2;d3;s1s16;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:-1.308,.9518,0;;-3.1905,2.4863,0;-4.1588,2.8005,0;-4.7011,1.1291,0;-3.7328,.8149,0;-4.9046,2.1343,0;-2.9726,1.4919,0;-3.8224,2.2211,0;-2.3792,3.2108,0;-4.4069,3.8706,0;-.2229,-1.3965,0;1.3965,-.2229,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-2.4496,3.1579,0;-.5007,1.5426,0;-3.9236,3.2417,0;-4.552,3.1093,0;-5.2009,1.1148,0;-4.7722,.6341,0;-3.9683,.3738,0;-3.3399,.5057,0;-5.3791,2.2921,0;-2.6619,3.6231,0;-2.0964,2.7984,0;-1.9668,3.4936,0;-3.9356,4.0376,0;-4.8782,3.7036,0;-4.5739,4.3419,0;-.5163,-.9917,0;.0705,-1.8014,0;-.6278,-1.6899,0;1.6899,-.6278,0;1.8014,.0705,0;1.1031,.1819,0;.8802,-1.2146,0;
Duplicates	CHEMBL5195800
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195800.sdf