CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106248_s0 (6567)

Formula C₁₆H₂₇NO₃

MW 281.39

InChIKey IBNURESCEYSLIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 2.82

logP 2.6799

PSA 54.45

MR 84.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.03883

PM7_Total_Energy_ev -3402.89009

PM7_Electronic_Energy_ev -26987.52607

PM7_Dipole_Debye 5.63035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 314.92

PM7_COSMO_Volue_cubic_ang 375.85

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.289013279192274

OPENEYE_Name 1-[(2~{S})-2-butanoyl-1-piperidyl]-3,3-dimethyl-pentane-1,2-dione

SMILES C(=O)(C(=O)N1CCCCC1C(=O)CCC)C(C)(C)CC

Canonical_SMILES CCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(CC)(C)C

InChI 1/C16H27NO3/c1-5-9-13(18)12-10-7-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3

InChI_3D 1S/C16H27NO3/c1-5-9-13(18)12-10-7-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1

AuxInfo 1/0/N:9,10,11,12,14,15,4,5,13,6,7,8,3,1,2,16,17,20,18,19/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;s3;s9s13;s10;s1s11s12s15;s2s7s8;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1697,2.9504,0;-.866,7.2604,0;.134,5.2604,0;-1.866,5.2604,0;2.1987,2.6108,0;3.1842,2.7806,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;.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;1.3597,1.4149,0;4.0848,3.4431,0;4.2545,2.4576,0;4.6624,3.0352,0;-.366,7.2604,0;-1.366,7.2604,0;-.866,7.7604,0;.134,4.7604,0;.134,5.7604,0;.634,5.2604,0;-1.866,5.7604,0;-1.866,4.7604,0;-2.366,5.2604,0;2.1138,3.1036,0;2.2836,2.1181,0;3.2691,2.2878,0;3.0993,3.2733,0;-.366,6.2604,0;-1.366,6.2604,0;

Duplicates CHEMBL106248_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.sdf

Formula	C₁₆H₂₇NO₃
MW	281.39
InChIKey	IBNURESCEYSLIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	2.82
logP	2.6799
PSA	54.45
MR	84.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.03883
PM7_Total_Energy_ev	-3402.89009
PM7_Electronic_Energy_ev	-26987.52607
PM7_Dipole_Debye	5.63035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	314.92
PM7_COSMO_Volue_cubic_ang	375.85
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.289013279192274
OPENEYE_Name	1-[(2~{S})-2-butanoyl-1-piperidyl]-3,3-dimethyl-pentane-1,2-dione
SMILES	C(=O)(C(=O)N1CCCCC1C(=O)CCC)C(C)(C)CC
Canonical_SMILES	CCCC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(CC)(C)C
InChI	1/C16H27NO3/c1-5-9-13(18)12-10-7-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3
InChI_3D	1S/C16H27NO3/c1-5-9-13(18)12-10-7-8-11-17(12)15(20)14(19)16(3,4)6-2/h12H,5-11H2,1-4H3/t12-/m0/s1
AuxInfo	1/0/N:9,10,11,12,14,15,4,5,13,6,7,8,3,1,2,16,17,20,18,19/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s4;s5;s3s6;;;;;s3;s9s13;s10;s1s11s12s15;s2s7s8;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:-.866,4.2604,0;0,3.7604,0;1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1697,2.9504,0;-.866,7.2604,0;.134,5.2604,0;-1.866,5.2604,0;2.1987,2.6108,0;3.1842,2.7806,0;-.866,6.2604,0;-.866,5.2604,0;0,2.0104,0;-1.7321,3.7604,0;.866,4.2604,0;.5734,3.2096,0;.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;1.3597,1.4149,0;4.0848,3.4431,0;4.2545,2.4576,0;4.6624,3.0352,0;-.366,7.2604,0;-1.366,7.2604,0;-.866,7.7604,0;.134,4.7604,0;.134,5.7604,0;.634,5.2604,0;-1.866,5.7604,0;-1.866,4.7604,0;-2.366,5.2604,0;2.1138,3.1036,0;2.2836,2.1181,0;3.2691,2.2878,0;3.0993,3.2733,0;-.366,6.2604,0;-1.366,6.2604,0;
Duplicates	CHEMBL106248_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106248_s0.sdf