CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197884_p7 (2540789)

Formula C₁₆H₂₃ClNO₂

MW 296.82

InChIKey WKOAIEYYEDSORG-MCRXYILVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.1447

PSA 41.74

MR 86.5855

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.39079

PM7_Total_Energy_ev -3314.02445

PM7_Electronic_Energy_ev -24862.53134

PM7_Dipole_Debye 14.97299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.068

PM7_LUMO_Energy_ev -3.227

PM7_COSMO_Area_square_ang 317.98

PM7_COSMO_Volue_cubic_ang 365.29

PM7_Electron_Affinity_ev 3.227

PM7_Ionization_Energy_ev 12.068

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -7.6475

PM7_Electronigativity_ev 7.6475

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 6.615117775138559

OPENEYE_Name 5-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]pentan-2-one

SMILES c1cc(ccc1C2(CC[NH+](CC2)CCCC(=O)C)O)Cl

Canonical_SMILES CC(=O)CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl

InChI 1/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3/p+1/fC16H23ClNO2/h18H/q+1

InChI_3D 1S/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3/p+1

AuxInfo 1/1/N:13,15,14,1,2,3,4,8,9,16,10,11,7,5,6,12,20,17,18,19/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s5s8s9;s7;s7;s14;s15;s10s11s16;d7;s12;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7202,6.5835,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-3.1904,6.7535,0;-2.25,6.4134,0;-2.5501,7.0536,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL5197884_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.sdf

Formula	C₁₆H₂₃ClNO₂
MW	296.82
InChIKey	WKOAIEYYEDSORG-MCRXYILVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.1447
PSA	41.74
MR	86.5855
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.39079
PM7_Total_Energy_ev	-3314.02445
PM7_Electronic_Energy_ev	-24862.53134
PM7_Dipole_Debye	14.97299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.068
PM7_LUMO_Energy_ev	-3.227
PM7_COSMO_Area_square_ang	317.98
PM7_COSMO_Volue_cubic_ang	365.29
PM7_Electron_Affinity_ev	3.227
PM7_Ionization_Energy_ev	12.068
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-7.6475
PM7_Electronigativity_ev	7.6475
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	6.615117775138559
OPENEYE_Name	5-[4-(4-chlorophenyl)-4-hydroxy-piperidin-1-ium-1-yl]pentan-2-one
SMILES	c1cc(ccc1C2(CC[NH+](CC2)CCCC(=O)C)O)Cl
Canonical_SMILES	CC(=O)CCC[N@@H+]1CC[C@@](CC1)(O)c1ccc(cc1)Cl
InChI	1/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3/p+1/fC16H23ClNO2/h18H/q+1
InChI_3D	1S/C16H22ClNO2/c1-13(19)3-2-10-18-11-8-16(20,9-12-18)14-4-6-15(17)7-5-14/h4-7,20H,2-3,8-12H2,1H3/p+1
AuxInfo	1/1/N:13,15,14,1,2,3,4,8,9,16,10,11,7,5,6,12,20,17,18,19/E:(4,5)(6,7)(8,9)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s5s8s9;s7;s7;s14;s15;s10s11s16;d7;s12;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s17;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-3.0604,5.6431,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7202,6.5835,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.0449,5.4675,0;-1.1236,-1.3417,0;3.0564,-3.6496,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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;-3.1904,6.7535,0;-2.25,6.4134,0;-2.5501,7.0536,0;-2.0337,5.2005,0;-2.7985,4.5562,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL5197884_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197884_p7.sdf