CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107712 (8251)

Formula C₁₆H₁₈N₂O₃

MW 286.33

InChIKey LORGRNMIKLJAPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

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 2.9

logP 2.8086

PSA 55.45

MR 83.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.7303

PM7_Total_Energy_ev -3464.92752

PM7_Electronic_Energy_ev -24967.451

PM7_Dipole_Debye 3.88443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 306.43

PM7_COSMO_Volue_cubic_ang 339.47

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.8745

PM7_Electronigativity_ev 4.8745

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.9100735150030617

OPENEYE_Name 3-methyl-4-phenyl-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1ccc(cc1)c2c(n(oc2=O)C(=O)N3CCCCC3)C

Canonical_SMILES O=c1on(c(c1c1ccccc1)C)C(=O)N1CCCCC1

InChI 1/C16H18N2O3/c1-12-14(13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3

InChI_3D 1S/C16H18N2O3/c1-12-14(13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3

AuxInfo 1/0/N:16,1,11,2,3,12,13,4,5,14,15,8,6,7,9,10,18,17,19,20,21/E:(4,5)(6,7)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;s9s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:3.1752,7.4662,0;3.7655,6.6589,0;2.1804,7.3645,0;3.3567,5.7406,0;1.7716,6.4462,0;2.3577,5.6296,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.3786,7.923,0;4.2626,6.712,0;1.8871,7.7694,0;3.6518,5.337,0;1.2742,6.3953,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;

Duplicates CHEMBL107712

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.sdf

Formula	C₁₆H₁₈N₂O₃
MW	286.33
InChIKey	LORGRNMIKLJAPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
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	2.9
logP	2.8086
PSA	55.45
MR	83.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.7303
PM7_Total_Energy_ev	-3464.92752
PM7_Electronic_Energy_ev	-24967.451
PM7_Dipole_Debye	3.88443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	306.43
PM7_COSMO_Volue_cubic_ang	339.47
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.8745
PM7_Electronigativity_ev	4.8745
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.9100735150030617
OPENEYE_Name	3-methyl-4-phenyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)c2c(n(oc2=O)C(=O)N3CCCCC3)C
Canonical_SMILES	O=c1on(c(c1c1ccccc1)C)C(=O)N1CCCCC1
InChI	1/C16H18N2O3/c1-12-14(13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChI_3D	1S/C16H18N2O3/c1-12-14(13-8-4-2-5-9-13)15(19)21-18(12)16(20)17-10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3
AuxInfo	1/0/N:16,1,11,2,3,12,13,4,5,14,15,8,6,7,9,10,18,17,19,20,21/E:(4,5)(6,7)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;;s11;s11;s12;s13;s8;s8s10;s10s14s15;d9;d10;s9s17;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:3.1752,7.4662,0;3.7655,6.6589,0;2.1804,7.3645,0;3.3567,5.7406,0;1.7716,6.4462,0;2.3577,5.6296,0;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.2284,5.1754,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;3.3786,7.923,0;4.2626,6.712,0;1.8871,7.7694,0;3.6518,5.337,0;1.2742,6.3953,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;
Duplicates	CHEMBL107712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107712.sdf