CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199034 (2541981)

Formula C₁₇H₁₇FN₂O₂

MW 300.33

InChIKey ZXDJCQLXTLYHSC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

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 3.7

logP 3.5225

PSA 55.99

MR 78.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.00792

PM7_Total_Energy_ev -3744.21202

PM7_Electronic_Energy_ev -26780.58582

PM7_Dipole_Debye 5.48986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 302.52

PM7_COSMO_Volue_cubic_ang 351.85

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 3.173813955450557

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

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

Canonical_SMILES Fc1ccc(cc1)c1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O

InChI 1/C17H17FN2O2/c1-16(2)11-7-8-17(16,13(21)9-11)15-19-14(20-22-15)10-3-5-12(18)6-4-10/h3-6,11H,7-9H2,1-2H3

InChI_3D 1S/C17H17FN2O2/c1-16(2)11-7-8-17(16,13(21)9-11)15-19-14(20-22-15)10-3-5-12(18)6-4-10/h3-6,11H,7-9H2,1-2H3/t11-,17+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,11,12,10,5,13,6,9,7,8,15,14,22,18,19,20,21/E:(1,2)(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s7d8;d7;d9;s8s19;s6;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;-1.0015,0,0;.3118,.9518,0;-1.7362,2.9265,0;-.5007,1.5426,0;2.3533,-3.2473,0;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 CHEMBL5199034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.sdf

Formula	C₁₇H₁₇FN₂O₂
MW	300.33
InChIKey	ZXDJCQLXTLYHSC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
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	3.7
logP	3.5225
PSA	55.99
MR	78.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.00792
PM7_Total_Energy_ev	-3744.21202
PM7_Electronic_Energy_ev	-26780.58582
PM7_Dipole_Debye	5.48986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	302.52
PM7_COSMO_Volue_cubic_ang	351.85
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	3.173813955450557
OPENEYE_Name	(1~{R},4~{R})-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-7,7-dimethyl-norbornan-2-one
SMILES	c1cc(ccc1c2nc(on2)C34C(=O)CC(C3(C)C)CC4)F
Canonical_SMILES	Fc1ccc(cc1)c1noc(n1)[C@]12CC[C@@H](C2(C)C)CC1=O
InChI	1/C17H17FN2O2/c1-16(2)11-7-8-17(16,13(21)9-11)15-19-14(20-22-15)10-3-5-12(18)6-4-10/h3-6,11H,7-9H2,1-2H3
InChI_3D	1S/C17H17FN2O2/c1-16(2)11-7-8-17(16,13(21)9-11)15-19-14(20-22-15)10-3-5-12(18)6-4-10/h3-6,11H,7-9H2,1-2H3/t11-,17+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,11,12,10,5,13,6,9,7,8,15,14,22,18,19,20,21/E:(1,2)(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s7d8;d7;d9;s8s19;s6;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;-1.0015,0,0;.3118,.9518,0;-1.7362,2.9265,0;-.5007,1.5426,0;2.3533,-3.2473,0;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	CHEMBL5199034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199034.sdf