CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107412 (7907)

Formula C₂₃H₃₂N₂O₃

MW 384.52

InChIKey HRIDENLUHYQDNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 4.9562

PSA 55.45

MR 116.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.30271

PM7_Total_Energy_ev -4514.70444

PM7_Electronic_Energy_ev -39199.23506

PM7_Dipole_Debye 2.67716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 419.31

PM7_COSMO_Volue_cubic_ang 489.19

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.7810611572700297

OPENEYE_Name 2-[4-(4-~{tert}-butylphenyl)piperidine-1-carbonyl]-4-isopropyl-3-methyl-isoxazol-5-one

SMILES c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C(C)(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccc(cc1)C(C)(C)C)C

InChI 1/C23H32N2O3/c1-15(2)20-16(3)25(28-21(20)26)22(27)24-13-11-18(12-14-24)17-7-9-19(10-8-17)23(4,5)6/h7-10,15,18H,11-14H2,1-6H3

InChI_3D 1S/C23H32N2O3/c1-15(2)20-16(3)25(28-21(20)26)22(27)24-13-11-18(12-14-24)17-7-9-19(10-8-17)23(4,5)6/h7-10,15,18H,11-14H2,1-6H3

AuxInfo 1/0/N:17,18,16,19,20,21,1,2,3,4,11,12,13,14,22,8,5,15,6,7,9,10,23,25,24,26,27,28/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;;;;s7s17s18;s6s19s20s21;s8s10;s10s13s14;d9;d10;s9s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:1.6265,-.5911,0;.2964,-1.7051,0;2.2719,-1.3618,0;.9418,-2.4757,0;.642,-.7667,0;1.9328,-2.308,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;1.8082,-3.7167,0;3.3415,-2.4326,0;3.2169,-3.8413,0;-3.0072,6.0046,0;2.5749,-3.0746,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;1.7973,-.1212,0;-.1962,-1.7907,0;2.7642,-1.274,0;.7689,-2.9449,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;1.4872,-3.3334,0;2.1292,-4.1,0;1.4249,-4.0377,0;3.6626,-2.8159,0;3.7249,-2.1116,0;3.0205,-2.0493,0;2.8336,-4.1623,0;3.6002,-3.5203,0;3.5379,-4.2246,0;-2.5504,6.2079,0;

Duplicates CHEMBL107412

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.sdf

Formula	C₂₃H₃₂N₂O₃
MW	384.52
InChIKey	HRIDENLUHYQDNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	4.9562
PSA	55.45
MR	116.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.30271
PM7_Total_Energy_ev	-4514.70444
PM7_Electronic_Energy_ev	-39199.23506
PM7_Dipole_Debye	2.67716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	419.31
PM7_COSMO_Volue_cubic_ang	489.19
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.7810611572700297
OPENEYE_Name	2-[4-(4-~{tert}-butylphenyl)piperidine-1-carbonyl]-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C(C)(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccc(cc1)C(C)(C)C)C
InChI	1/C23H32N2O3/c1-15(2)20-16(3)25(28-21(20)26)22(27)24-13-11-18(12-14-24)17-7-9-19(10-8-17)23(4,5)6/h7-10,15,18H,11-14H2,1-6H3
InChI_3D	1S/C23H32N2O3/c1-15(2)20-16(3)25(28-21(20)26)22(27)24-13-11-18(12-14-24)17-7-9-19(10-8-17)23(4,5)6/h7-10,15,18H,11-14H2,1-6H3
AuxInfo	1/0/N:17,18,16,19,20,21,1,2,3,4,11,12,13,14,22,8,5,15,6,7,9,10,23,25,24,26,27,28/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;;;;s7s17s18;s6s19s20s21;s8s10;s10s13s14;d9;d10;s9s24;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:1.6265,-.5911,0;.2964,-1.7051,0;2.2719,-1.3618,0;.9418,-2.4757,0;.642,-.7667,0;1.9328,-2.308,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;1.8082,-3.7167,0;3.3415,-2.4326,0;3.2169,-3.8413,0;-3.0072,6.0046,0;2.5749,-3.0746,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;1.7973,-.1212,0;-.1962,-1.7907,0;2.7642,-1.274,0;.7689,-2.9449,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;1.4872,-3.3334,0;2.1292,-4.1,0;1.4249,-4.0377,0;3.6626,-2.8159,0;3.7249,-2.1116,0;3.0205,-2.0493,0;2.8336,-4.1623,0;3.6002,-3.5203,0;3.5379,-4.2246,0;-2.5504,6.2079,0;
Duplicates	CHEMBL107412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107412.sdf