CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189413 (2531482)

Formula C₁₈H₁₇F₃N₂O₂

MW 350.34

InChIKey KIURLPRWTGKNJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

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 4.47

logP 4.4022

PSA 55.99

MR 83.753

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.29675

PM7_Total_Energy_ev -4799.08898

PM7_Electronic_Energy_ev -33320.46139

PM7_Dipole_Debye 6.79675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.163

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 334.56

PM7_COSMO_Volue_cubic_ang 391.16

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 10.163

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -5.731

PM7_Electronigativity_ev 5.731

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 3.7053656362815883

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

SMILES c1cc(ccc1c2nc(on2)C34C(=O)CC(C3(C)C)CC4)C(F)(F)F

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)c1ccc(cc1)C(F)(F)F)(C)C

InChI 1/C18H17F3N2O2/c1-16(2)12-7-8-17(16,13(24)9-12)15-22-14(23-25-15)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3

InChI_3D 1S/C18H17F3N2O2/c1-16(2)12-7-8-17(16,13(24)9-12)15-22-14(23-25-15)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3/t12-,17+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,11,12,10,5,6,13,9,7,8,15,14,18,23,24,25,19,20,21,22/E:(1,2)(3,4)(5,6)(19,20,21)/rA:42cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s6;s7d8;d7;d9;s8s20;s18;s18;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-2.4771,2.2548,0;-3.4454,2.569,0;-3.9877,.8976,0;-3.0194,.5834,0;-4.1912,1.9029,0;-2.2592,1.2604,0;-3.109,1.9896,0;-1.6658,2.9793,0;-3.6935,3.6391,0;2.3533,-3.2473,0;-1.0015,0,0;.3118,.9518,0;-1.7362,2.9265,0;-.5007,1.5426,0;3.1631,-2.6605,0;1.5436,-3.8341,0;2.9401,-4.057,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-3.2102,3.0102,0;-3.8387,2.8778,0;-4.4875,.8833,0;-4.0588,.4027,0;-3.2549,.1423,0;-2.6265,.2742,0;-4.6657,2.0606,0;-1.383,2.567,0;-1.9486,3.3917,0;-1.2534,3.2621,0;-4.1648,3.4721,0;-3.2222,3.8061,0;-3.8605,4.1104,0;

Duplicates CHEMBL5189413

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.sdf

Formula	C₁₈H₁₇F₃N₂O₂
MW	350.34
InChIKey	KIURLPRWTGKNJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
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	4.47
logP	4.4022
PSA	55.99
MR	83.753
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.29675
PM7_Total_Energy_ev	-4799.08898
PM7_Electronic_Energy_ev	-33320.46139
PM7_Dipole_Debye	6.79675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.163
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	334.56
PM7_COSMO_Volue_cubic_ang	391.16
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	10.163
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-5.731
PM7_Electronigativity_ev	5.731
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	3.7053656362815883
OPENEYE_Name	(1~{R},4~{R})-7,7-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]norbornan-2-one
SMILES	c1cc(ccc1c2nc(on2)C34C(=O)CC(C3(C)C)CC4)C(F)(F)F
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)c1ccc(cc1)C(F)(F)F)(C)C
InChI	1/C18H17F3N2O2/c1-16(2)12-7-8-17(16,13(24)9-12)15-22-14(23-25-15)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3
InChI_3D	1S/C18H17F3N2O2/c1-16(2)12-7-8-17(16,13(24)9-12)15-22-14(23-25-15)10-3-5-11(6-4-10)18(19,20)21/h3-6,12H,7-9H2,1-2H3/t12-,17+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,11,12,10,5,6,13,9,7,8,15,14,18,23,24,25,19,20,21,22/E:(1,2)(3,4)(5,6)(19,20,21)/rA:42cCCCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s6;s7d8;d7;d9;s8s20;s18;s18;s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-2.4771,2.2548,0;-3.4454,2.569,0;-3.9877,.8976,0;-3.0194,.5834,0;-4.1912,1.9029,0;-2.2592,1.2604,0;-3.109,1.9896,0;-1.6658,2.9793,0;-3.6935,3.6391,0;2.3533,-3.2473,0;-1.0015,0,0;.3118,.9518,0;-1.7362,2.9265,0;-.5007,1.5426,0;3.1631,-2.6605,0;1.5436,-3.8341,0;2.9401,-4.057,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-3.2102,3.0102,0;-3.8387,2.8778,0;-4.4875,.8833,0;-4.0588,.4027,0;-3.2549,.1423,0;-2.6265,.2742,0;-4.6657,2.0606,0;-1.383,2.567,0;-1.9486,3.3917,0;-1.2534,3.2621,0;-4.1648,3.4721,0;-3.2222,3.8061,0;-3.8605,4.1104,0;
Duplicates	CHEMBL5189413
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189413.sdf