CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188225_p0_t0 (2530182)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey DZEDXSLGKLJTKG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.5974

PSA 52.57

MR 82.7842

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.99916

PM7_Total_Energy_ev -3223.65602

PM7_Electronic_Energy_ev -22552.55059

PM7_Dipole_Debye 2.56156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 323.25

PM7_COSMO_Volue_cubic_ang 351.76

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.284716349461133

OPENEYE_Name (~{E})-3-[1-(p-tolylmethyl)-4-piperidyl]prop-2-enehydroxamic acid

SMILES c1cc(ccc1C)CN2CCC(CC2)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/C1CCN(CC1)Cc1ccc(cc1)C

InChI 1/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/b7-6+

AuxInfo 1/1/N:15,1,2,3,4,8,7,10,11,12,13,16,5,14,6,9,18,17,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s6;s12s13s16;s9;d9;s18;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s20;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;0,4.0104,0;.7807,-2.281,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0208,0;0,3.0104,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.2882,-2.3674,0;1.6161,-1.2553,0;-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;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;.5,3.0104,0;-.5,3.0104,0;.5873,-4.0734,0;1.5504,-5.2234,0;

Duplicates CHEMBL5188225_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	DZEDXSLGKLJTKG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.5974
PSA	52.57
MR	82.7842
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.99916
PM7_Total_Energy_ev	-3223.65602
PM7_Electronic_Energy_ev	-22552.55059
PM7_Dipole_Debye	2.56156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	323.25
PM7_COSMO_Volue_cubic_ang	351.76
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.284716349461133
OPENEYE_Name	(~{E})-3-[1-(p-tolylmethyl)-4-piperidyl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1C)CN2CCC(CC2)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/C1CCN(CC1)Cc1ccc(cc1)C
InChI	1/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H22N2O2/c1-13-2-4-15(5-3-13)12-18-10-8-14(9-11-18)6-7-16(19)17-20/h2-7,14,20H,8-12H2,1H3,(H,17,19)/b7-6+
AuxInfo	1/1/N:15,1,2,3,4,8,7,10,11,12,13,16,5,14,6,9,18,17,19,20/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s6;s12s13s16;s9;d9;s18;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s20;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;0,4.0104,0;.7807,-2.281,0;1.1236,-1.3417,0;1.4227,-3.0477,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,7.0208,0;0,3.0104,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.2882,-2.3674,0;1.6161,-1.2553,0;-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;-.5,7.0208,0;.5,7.0208,0;0,7.5208,0;.5,3.0104,0;-.5,3.0104,0;.5873,-4.0734,0;1.5504,-5.2234,0;
Duplicates	CHEMBL5188225_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188225_p0_t0.sdf