CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188463_p0_t0 (2530448)

Formula C₁₅H₁₉ClN₂O₂

MW 294.78

InChIKey CEIJUVYDKUWFPZ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

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 2.77

logP 2.9424

PSA 52.57

MR 82.8282

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.18475

PM7_Total_Energy_ev -3327.07562

PM7_Electronic_Energy_ev -22501.97541

PM7_Dipole_Debye 3.05488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 325.1

PM7_COSMO_Volue_cubic_ang 355.39

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -4.6445

PM7_Electronigativity_ev 4.6445

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 2.4499012208972175

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

SMILES c1cc(ccc1CN2CCC(CC2)C=CC(=O)NO)Cl

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

InChI 1/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/b6-3+

AuxInfo 1/1/N:1,2,8,3,4,7,10,11,12,13,15,14,5,6,9,20,17,16,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s12s13s15;s9;d9;s17;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s19;/rC:-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;.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;;0,3.0104,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;0,7.0208,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.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;.5,3.0104,0;-.5,3.0104,0;.5873,-4.0734,0;1.5504,-5.2234,0;

Duplicates CHEMBL5188463_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.sdf

Formula	C₁₅H₁₉ClN₂O₂
MW	294.78
InChIKey	CEIJUVYDKUWFPZ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
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	2.77
logP	2.9424
PSA	52.57
MR	82.8282
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.18475
PM7_Total_Energy_ev	-3327.07562
PM7_Electronic_Energy_ev	-22501.97541
PM7_Dipole_Debye	3.05488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	325.1
PM7_COSMO_Volue_cubic_ang	355.39
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-4.6445
PM7_Electronigativity_ev	4.6445
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	2.4499012208972175
OPENEYE_Name	(~{E})-3-[1-[(4-chlorophenyl)methyl]-4-piperidyl]prop-2-enehydroxamic acid
SMILES	c1cc(ccc1CN2CCC(CC2)C=CC(=O)NO)Cl
Canonical_SMILES	ONC(=O)/C=C/C1CCN(CC1)Cc1ccc(cc1)Cl
InChI	1/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H19ClN2O2/c16-14-4-1-13(2-5-14)11-18-9-7-12(8-10-18)3-6-15(19)17-20/h1-6,12,20H,7-11H2,(H,17,19)/b6-3+
AuxInfo	1/1/N:1,2,8,3,4,7,10,11,12,13,15,14,5,6,9,20,17,16,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s7;;;s10;s11;s8s10s11;s5;s12s13s15;s9;d9;s17;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s19;/rC:-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;.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;;0,3.0104,0;0,2.0104,0;1.0798,-3.9871,0;2.4077,-2.875,0;1.7218,-4.7537,0;0,7.0208,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;.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;.5,3.0104,0;-.5,3.0104,0;.5873,-4.0734,0;1.5504,-5.2234,0;
Duplicates	CHEMBL5188463_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t0.sdf