CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199375 (2542337)

Formula C₁₈H₁₉ClN₂O₂

MW 330.81

InChIKey AUUDKYRUJXMVNL-UYBDAZJANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.4262

PSA 52.57

MR 97.1382

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.10567

PM7_Total_Energy_ev -3697.36665

PM7_Electronic_Energy_ev -26608.75451

PM7_Dipole_Debye 3.84075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.944

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 347.75

PM7_COSMO_Volue_cubic_ang 380.58

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 7.944

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -4.4665

PM7_Electronigativity_ev 4.4665

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 2.8683856578001437

OPENEYE_Name 5-chloro-2-hydroxy-~{N}-[4-(1-piperidyl)phenyl]benzamide

SMILES c1cc(ccc1N2CCCCC2)NC(=O)c3cc(ccc3O)Cl

Canonical_SMILES O=C(c1cc(Cl)ccc1O)Nc1ccc(cc1)N1CCCCC1

InChI 1/C18H19ClN2O2/c19-13-4-9-17(22)16(12-13)18(23)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12,22H,1-3,10-11H2,(H,20,23)/f/h20H

InChI_3D 1S/C18H19ClN2O2/c19-13-4-9-17(22)16(12-13)18(23)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12,22H,1-3,10-11H2,(H,20,23)

AuxInfo 1/1/N:14,15,16,6,3,4,1,2,5,17,18,7,12,10,9,8,11,13,23,20,19,22,21/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s14;s15;s16;s9s17s18;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-1.7357,9.0221,0;-.8659,9.526,0;.0038,8.0247,0;-.866,7.5208,0;0,3.0104,0;0,5.0208,0;-1.7314,8.0221,0;.0082,9.0298,0;-.866,6.5208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0208,0;-1.7321,6.0208,0;-2.5967,7.5208,0;.8735,9.5311,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.1694,9.2708,0;-.8681,10.026,0;.4364,7.774,0;.321,-.3833,0;-.321,-.3833,0;-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;.433,6.2708,0;-2.5959,7.0208,0;

Duplicates CHEMBL5199375

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.sdf

Formula	C₁₈H₁₉ClN₂O₂
MW	330.81
InChIKey	AUUDKYRUJXMVNL-UYBDAZJANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.4262
PSA	52.57
MR	97.1382
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.10567
PM7_Total_Energy_ev	-3697.36665
PM7_Electronic_Energy_ev	-26608.75451
PM7_Dipole_Debye	3.84075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.944
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	347.75
PM7_COSMO_Volue_cubic_ang	380.58
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	7.944
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-4.4665
PM7_Electronigativity_ev	4.4665
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	2.8683856578001437
OPENEYE_Name	5-chloro-2-hydroxy-~{N}-[4-(1-piperidyl)phenyl]benzamide
SMILES	c1cc(ccc1N2CCCCC2)NC(=O)c3cc(ccc3O)Cl
Canonical_SMILES	O=C(c1cc(Cl)ccc1O)Nc1ccc(cc1)N1CCCCC1
InChI	1/C18H19ClN2O2/c19-13-4-9-17(22)16(12-13)18(23)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12,22H,1-3,10-11H2,(H,20,23)/f/h20H
InChI_3D	1S/C18H19ClN2O2/c19-13-4-9-17(22)16(12-13)18(23)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12,22H,1-3,10-11H2,(H,20,23)
AuxInfo	1/1/N:14,15,16,6,3,4,1,2,5,17,18,7,12,10,9,8,11,13,23,20,19,22,21/E:(2,3)(5,6)(7,8)(10,11)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s14;s15;s16;s9s17s18;s10s13;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-1.7357,9.0221,0;-.8659,9.526,0;.0038,8.0247,0;-.866,7.5208,0;0,3.0104,0;0,5.0208,0;-1.7314,8.0221,0;.0082,9.0298,0;-.866,6.5208,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0208,0;-1.7321,6.0208,0;-2.5967,7.5208,0;.8735,9.5311,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.1694,9.2708,0;-.8681,10.026,0;.4364,7.774,0;.321,-.3833,0;-.321,-.3833,0;-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;.433,6.2708,0;-2.5959,7.0208,0;
Duplicates	CHEMBL5199375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199375.sdf