CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108943_s0 (9574)

Formula C₁₄H₂₁NO₃

MW 251.32

InChIKey AORZHSYXWNBPLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

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 1.89

logP 1.6537

PSA 54.45

MR 72.595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.32437

PM7_Total_Energy_ev -3075.63769

PM7_Electronic_Energy_ev -21722.39262

PM7_Dipole_Debye 3.20397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 273.93

PM7_COSMO_Volue_cubic_ang 313.17

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 2.660414743031359

OPENEYE_Name (2~{R})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carbaldehyde

SMILES C(=O)C1CCCCN1C(=O)C(=O)C2CCCCC2

Canonical_SMILES O=C[C@H]1CCCCN1C(=O)C(=O)C1CCCCC1

InChI 1/C14H21NO3/c16-10-12-8-4-5-9-15(12)14(18)13(17)11-6-2-1-3-7-11/h10-12H,1-9H2

InChI_3D 1S/C14H21NO3/c16-10-12-8-4-5-9-15(12)14(18)13(17)11-6-2-1-3-7-11/h10-12H,1-9H2/t12-/m1/s1

AuxInfo 1/0/N:4,5,6,7,8,10,11,9,12,1,14,13,2,3,15,16,17,18/E:(2,3)(6,7)/rA:39cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s7;s5;s6;s8;s1s9;s2s10s11;s3s12s13;d1;d2;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:2.5903,1.1954,0;-.866,3.5104,0;0,3.0104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;0,2.0104,0;2.9305,.2551,0;-1.7321,3.0104,0;.866,3.5104,0;2.9125,1.5778,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.3733,5.1755,0;

Duplicates CHEMBL108943_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.sdf

Formula	C₁₄H₂₁NO₃
MW	251.32
InChIKey	AORZHSYXWNBPLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
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	1.89
logP	1.6537
PSA	54.45
MR	72.595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.32437
PM7_Total_Energy_ev	-3075.63769
PM7_Electronic_Energy_ev	-21722.39262
PM7_Dipole_Debye	3.20397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	273.93
PM7_COSMO_Volue_cubic_ang	313.17
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	2.660414743031359
OPENEYE_Name	(2~{R})-1-(2-cyclohexyl-2-oxo-acetyl)piperidine-2-carbaldehyde
SMILES	C(=O)C1CCCCN1C(=O)C(=O)C2CCCCC2
Canonical_SMILES	O=C[C@H]1CCCCN1C(=O)C(=O)C1CCCCC1
InChI	1/C14H21NO3/c16-10-12-8-4-5-9-15(12)14(18)13(17)11-6-2-1-3-7-11/h10-12H,1-9H2
InChI_3D	1S/C14H21NO3/c16-10-12-8-4-5-9-15(12)14(18)13(17)11-6-2-1-3-7-11/h10-12H,1-9H2/t12-/m1/s1
AuxInfo	1/0/N:4,5,6,7,8,10,11,9,12,1,14,13,2,3,15,16,17,18/E:(2,3)(6,7)/rA:39cCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;;s7;s7;s5;s6;s8;s1s9;s2s10s11;s3s12s13;d1;d2;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:2.5903,1.1954,0;-.866,3.5104,0;0,3.0104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;;-.8675,.4975,0;.8675,.4975,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,5.2604,0;0,2.0104,0;2.9305,.2551,0;-1.7321,3.0104,0;.866,3.5104,0;2.9125,1.5778,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.3733,5.1755,0;
Duplicates	CHEMBL108943_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108943_s0.sdf