CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188463_p0_t1 (2530449)

Formula C₁₅H₂₀ClN₂O₂

MW 295.79

InChIKey LMUCDZWOPFGZKH-DQRJNZFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7773

PSA 50.94

MR 85.4717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.89905

PM7_Total_Energy_ev -3333.53267

PM7_Electronic_Energy_ev -22857.61959

PM7_Dipole_Debye 8.57339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.125

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 326.58

PM7_COSMO_Volue_cubic_ang 364.43

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 12.125

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -8.1615

PM7_Electronigativity_ev 8.1615

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 8.402937082124385

OPENEYE_Name 3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-~{N}-oxo-propanamide

SMILES c1cc(ccc1C[NH+]2CCC(CC2)CCC(=O)N=O)Cl

Canonical_SMILES O=NC(=O)CC[C@@H]1CC[N@H+](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/h1-2,4-5,12H,3,6-11H2/p+1/fC15H20ClN2O2/h18H/q+1

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/h1-2,4-5,12H,3,6-11H2/p+1

AuxInfo 1/1/N:1,2,15,3,4,14,8,9,10,11,13,12,5,6,7,20,16,17,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;s5;s7;s12s14;s7;s10s11s13;d7;d16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;-3.0671,5.6511,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.0647,-3.8144,0;4.0347,-3.469,0;-3.7114,6.4158,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL5188463_p0_t1;CHEMBL5188463_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.sdf

Formula	C₁₅H₂₀ClN₂O₂
MW	295.79
InChIKey	LMUCDZWOPFGZKH-DQRJNZFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7773
PSA	50.94
MR	85.4717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.89905
PM7_Total_Energy_ev	-3333.53267
PM7_Electronic_Energy_ev	-22857.61959
PM7_Dipole_Debye	8.57339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.125
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	326.58
PM7_COSMO_Volue_cubic_ang	364.43
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	12.125
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-8.1615
PM7_Electronigativity_ev	8.1615
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	8.402937082124385
OPENEYE_Name	3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-~{N}-oxo-propanamide
SMILES	c1cc(ccc1C[NH+]2CCC(CC2)CCC(=O)N=O)Cl
Canonical_SMILES	O=NC(=O)CC[C@@H]1CC[N@H+](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/h1-2,4-5,12H,3,6-11H2/p+1/fC15H20ClN2O2/h18H/q+1
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/h1-2,4-5,12H,3,6-11H2/p+1
AuxInfo	1/1/N:1,2,15,3,4,14,8,9,10,11,13,12,5,6,7,20,16,17,18,19/E:(1,2)(4,5)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNN+OOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s8s9;s5;s7;s12s14;s7;s10s11s13;d7;d16;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s17;/rC:-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-1.7718,4.1135,0;-3.0671,5.6511,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;3.3926,-2.7023,0;0,2.0104,0;2.0647,-3.8144,0;4.0347,-3.469,0;-3.7114,6.4158,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL5188463_p0_t1;CHEMBL5188463_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188463_p0_t1.sdf