CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107456_s0_p0 (7955)

Formula C₁₄H₂₂N₂O

MW 234.34

InChIKey DSPDJPFEBQTXDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.3624

PSA 23.55

MR 77.168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.62848

PM7_Total_Energy_ev -2683.38612

PM7_Electronic_Energy_ev -18883.67917

PM7_Dipole_Debye 4.30229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev 1.333

PM7_COSMO_Area_square_ang 284.76

PM7_COSMO_Volue_cubic_ang 314.46

PM7_Electron_Affinity_ev -1.333

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -3.7745

PM7_Electronigativity_ev 3.7745

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 1.3946989965736662

OPENEYE_Name 1-[(2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)-1-piperidyl]ethanone

SMILES C(#CCN1CCCC1)C2CCCCN2C(=O)C

Canonical_SMILES CC(=O)N1CCCC[C@H]1C#CCN1CCCC1

InChI 1/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3

InChI_3D 1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:13,4,5,6,7,2,8,1,10,11,14,9,3,12,16,15,17/E:(4,5)(9,10)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s4;s5;s6;s7;s1s8;s3;s2;s3s9s12;s10s11s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;6.9732,-.0974,0;7.1506,.8883,0;.8675,.4975,0;-.8675,1.5027,0;5.9822,-.2305,0;6.2691,1.3637,0;.8675,1.5027,0;-.866,4.2604,0;4.5592,.8443,0;0,2.0104,0;5.5437,.6687,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;7.4719,-.1344,0;6.9881,-.5972,0;7.3403,1.3509,0;7.6306,.7484,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.1012,-.7161,0;5.512,-.4005,0;5.8875,1.6868,0;6.5508,1.7768,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;4.647,1.3365,0;4.4714,.352,0;

Duplicates CHEMBL107456_s0_p0;CHEMBL1788219_p0;CHEMBL2092930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.sdf

Formula	C₁₄H₂₂N₂O
MW	234.34
InChIKey	DSPDJPFEBQTXDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.3624
PSA	23.55
MR	77.168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.62848
PM7_Total_Energy_ev	-2683.38612
PM7_Electronic_Energy_ev	-18883.67917
PM7_Dipole_Debye	4.30229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	1.333
PM7_COSMO_Area_square_ang	284.76
PM7_COSMO_Volue_cubic_ang	314.46
PM7_Electron_Affinity_ev	-1.333
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-3.7745
PM7_Electronigativity_ev	3.7745
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	1.3946989965736662
OPENEYE_Name	1-[(2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)-1-piperidyl]ethanone
SMILES	C(#CCN1CCCC1)C2CCCCN2C(=O)C
Canonical_SMILES	CC(=O)N1CCCC[C@H]1C#CCN1CCCC1
InChI	1/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3
InChI_3D	1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:13,4,5,6,7,2,8,1,10,11,14,9,3,12,16,15,17/E:(4,5)(9,10)/rA:39cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s4;s5;s6;s7;s1s8;s3;s2;s3s9s12;s10s11s14;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;/rC:2.5903,1.1954,0;3.5748,1.0198,0;0,3.7604,0;;-.8675,.4975,0;6.9732,-.0974,0;7.1506,.8883,0;.8675,.4975,0;-.8675,1.5027,0;5.9822,-.2305,0;6.2691,1.3637,0;.8675,1.5027,0;-.866,4.2604,0;4.5592,.8443,0;0,2.0104,0;5.5437,.6687,0;.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;7.4719,-.1344,0;6.9881,-.5972,0;7.3403,1.3509,0;7.6306,.7484,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;6.1012,-.7161,0;5.512,-.4005,0;5.8875,1.6868,0;6.5508,1.7768,0;1.0404,1.9719,0;-.616,4.6934,0;-1.116,3.8274,0;-1.299,4.5104,0;4.647,1.3365,0;4.4714,.352,0;
Duplicates	CHEMBL107456_s0_p0;CHEMBL1788219_p0;CHEMBL2092930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107456_s0_p0.sdf