CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190047 (2532215)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey IQKZIRUSKZBXNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

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 3.56

logP 3.3834

PSA 55.99

MR 78.751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.99446

PM7_Total_Energy_ev -3291.99473

PM7_Electronic_Energy_ev -24720.31264

PM7_Dipole_Debye 4.71053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 295.15

PM7_COSMO_Volue_cubic_ang 342.94

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 2.9540627516778524

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

SMILES c1ccc(cc1)c2nc(on2)C34C(=O)CC(C3(C)C)CC4

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)c1ccccc1)(C)C

InChI 1/C17H18N2O2/c1-16(2)12-8-9-17(16,13(20)10-12)15-18-14(19-21-15)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3

InChI_3D 1S/C17H18N2O2/c1-16(2)12-8-9-17(16,13(20)10-12)15-18-14(19-21-15)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,17+/m1/s1

AuxInfo 1/0/N:16,17,1,2,3,4,5,11,12,10,6,13,9,7,8,15,14,18,19,20,21/E:(1,2)(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s7d8;d7;d9;s8s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-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;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-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 CHEMBL5190047

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	IQKZIRUSKZBXNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
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	3.56
logP	3.3834
PSA	55.99
MR	78.751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.99446
PM7_Total_Energy_ev	-3291.99473
PM7_Electronic_Energy_ev	-24720.31264
PM7_Dipole_Debye	4.71053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	295.15
PM7_COSMO_Volue_cubic_ang	342.94
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	2.9540627516778524
OPENEYE_Name	(1~{R},4~{R})-7,7-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)norbornan-2-one
SMILES	c1ccc(cc1)c2nc(on2)C34C(=O)CC(C3(C)C)CC4
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)c1onc(n1)c1ccccc1)(C)C
InChI	1/C17H18N2O2/c1-16(2)12-8-9-17(16,13(20)10-12)15-18-14(19-21-15)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChI_3D	1S/C17H18N2O2/c1-16(2)12-8-9-17(16,13(20)10-12)15-18-14(19-21-15)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,17+/m1/s1
AuxInfo	1/0/N:16,17,1,2,3,4,5,11,12,10,6,13,9,7,8,15,14,18,19,20,21/E:(1,2)(4,5)(6,7)/rA:39cCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;;s11;s10s11;s8s9s12;s13s14;s15;s15;s7d8;d7;d9;s8s19;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-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;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-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	CHEMBL5190047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190047.sdf